Database
stringclasses 1
value | Reduced Formula
stringlengths 1
25
| CIF
stringlengths 762
8.74k
| Bandgap (eV)
stringlengths 3
6
| Energy Above Hull (eV)
stringlengths 3
5
| norm_Bandgap (eV)
stringlengths 3
6
| norm_Energy Above Hull (eV)
stringlengths 3
6
|
|---|---|---|---|---|---|---|
MP | Li4Mn5CoO12 | data_[Li8Mn10Co2O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [5.1362]
_cell_length_b [8.9271]
_cell_length_c [10.2643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Li4Mn5CoO12]
_chemical_formula_sum '[Li8 Mn10 Co2 O24]'
_cell_volume [470.4556]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0889 0.7508 0.2488 1
Li Li1 4 0.0923 0.2568 0.2508 1
Mn Mn2 2 0.0000 0.1579 0.5000 1
Mn Mn3 2 0.0000 0.3370 0.0000 1
Mn Mn4 2 0.0000 0.4982 0.5000 1
Mn Mn5 2 0.0000 0.6634 0.0000 1
Mn Mn6 2 0.0000 0.8295 0.5000 1
Co Co7 2 0.0000 0.0002 0.0000 1
O O8 4 0.1430 0.4998 0.9021 1
O O9 4 0.1486 0.6773 0.6098 1
O O10 4 0.1735 0.1816 0.8951 1
O O11 4 0.1747 0.9933 0.5926 1
O O12 4 0.1752 0.8162 0.8952 1
O O13 4 0.1844 0.3155 0.6053 1
] | 0.647 | 0.086 | 0.2421 | 0.0827 |
MP | NaTl3(SO3)2 | data_[Na1Tl3S2O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tl 1.6200 1.9000 1.3325
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [5.9969]
_cell_length_b [5.9969]
_cell_length_c [7.2287]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [NaTl3(SO3)2]
_chemical_formula_sum '[Na1 Tl3 S2 O6]'
_cell_volume [225.1325]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 1 0.0000 0.0000 0.5000 1
Tl Tl1 2 0.3333 0.6667 0.6802 1
Tl Tl2 1 0.0000 0.0000 0.0000 1
S S3 2 0.3333 0.6667 0.2127 1
O O4 6 0.1965 0.3931 0.2981 1
] | 2.841 | 0.114 | 0.5354 | 0.1026 |
MP | HgTe3H12C4N | data_[Hg8Te24H96C32N8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Hg 2.0000 1.5000 1.2450
Te 2.1000 1.4000 1.2933
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [10.5622]
_cell_length_b [22.2962]
_cell_length_c [12.4349]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2630]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HgTe3H12C4N]
_chemical_formula_sum '[Hg8 Te24 H96 C32 N8]'
_cell_volume [2476.2593]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Hg Hg0 4 0.0044 0.1116 0.1004 1
Hg Hg1 4 0.2078 0.5357 0.7458 1
Te Te2 4 0.1075 0.0860 0.9195 1
Te Te3 4 0.1269 0.7269 0.4877 1
Te Te4 4 0.1596 0.7211 0.7252 1
Te Te5 4 0.2014 0.0738 0.3509 1
Te Te6 4 0.2515 0.5227 0.5283 1
Te Te7 4 0.3912 0.6401 0.8664 1
H H8 4 0.0501 0.5834 0.0494 1
H H9 4 0.1250 0.5461 0.9653 1
H H10 4 0.1440 0.5038 0.2045 1
H H11 4 0.1593 0.2007 0.6307 1
H H12 4 0.1750 0.6227 0.0160 1
H H13 4 0.1829 0.2273 0.2907 1
H H14 4 0.2116 0.1388 0.7396 1
H H15 4 0.2137 0.2082 0.8893 1
H H16 4 0.2241 0.6033 0.2836 1
H H17 4 0.2258 0.0348 0.6276 1
H H18 4 0.3204 0.1545 0.6697 1
H H19 4 0.3311 0.2085 0.2095 1
H H20 4 0.3373 0.6458 0.2431 1
H H21 4 0.3406 0.0132 0.7932 1
H H22 4 0.3465 0.2303 0.4489 1
H H23 4 0.3854 0.5153 0.0796 1
H H24 4 0.4125 0.1418 0.9418 1
H H25 4 0.4174 0.5838 0.3539 1
H H26 4 0.4348 0.5924 0.1211 1
H H27 4 0.4526 0.7028 0.4995 1
H H28 4 0.4656 0.6522 0.6175 1
H H29 4 0.4809 0.2414 0.7368 1
H H30 4 0.4935 0.0358 0.2554 1
H H31 4 0.4992 0.7127 0.1357 1
C C32 4 0.1464 0.5792 0.0387 1
C C33 4 0.2438 0.0014 0.6994 1
C C34 4 0.2530 0.1740 0.7042 1
C C35 4 0.2671 0.2434 0.8649 1
C C36 4 0.3171 0.6012 0.2683 1
C C37 4 0.4118 0.5499 0.1515 1
C C38 4 0.4219 0.2378 0.2781 1
C C39 4 0.4720 0.1747 0.9186 1
N N40 4 0.2784 0.5577 0.1631 1
N N41 4 0.3539 0.2137 0.8157 1
] | 0.665 | 0.061 | 0.2463 | 0.0635 |
MP | Al2Cd3(SiO4)3 | data_[Al16Cd24Si24O96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Al 1.6100 1.2500 0.6750
Cd 1.6900 1.5500 1.0900
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [11.9742]
_cell_length_b [11.9742]
_cell_length_c [11.9742]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Al2Cd3(SiO4)3]
_chemical_formula_sum '[Al16 Cd24 Si24 O96]'
_cell_volume [1716.8706]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Al Al0 16 0.0000 0.0000 0.0000 1
Cd Cd1 24 0.0000 0.2500 0.1250 1
Si Si2 24 0.0000 0.2500 0.3750 1
O O3 96 0.0379 0.9563 0.8491 1
] | 3.141 | 0.006 | 0.5592 | 0.0101 |
MP | Cs3Mn3V4O16 | data_[Cs3Mn3V4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Mn 1.5500 1.4000 0.6483
V 1.6300 1.3500 0.7775
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.2838]
_cell_length_b [7.6254]
_cell_length_c [11.6399]
_cell_angle_alpha [77.7858]
_cell_angle_beta [89.7675]
_cell_angle_gamma [82.5483]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cs3Mn3V4O16]
_chemical_formula_sum '[Cs3 Mn3 V4 O16]'
_cell_volume [454.3646]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 2 0.1141 0.2597 0.4854 1
Cs Cs1 1 0.0000 0.0000 0.0000 1
Mn Mn2 2 0.0085 0.4401 0.1325 1
Mn Mn3 1 0.5000 0.5000 0.0000 1
V V4 2 0.4730 0.8662 0.7668 1
V V5 2 0.4738 0.3273 0.7619 1
O O6 2 0.1694 0.4521 0.7436 1
O O7 2 0.1952 0.3868 0.9923 1
O O8 2 0.2100 0.2353 0.2354 1
O O9 2 0.3056 0.7270 0.8706 1
O O10 2 0.3402 0.6038 0.1318 1
O O11 2 0.3464 0.8950 0.6319 1
O O12 2 0.3857 0.6398 0.3672 1
O O13 2 0.4542 0.0847 0.8117 1
] | 0.89 | 0.0 | 0.2941 | 0.0 |
MP | Sn(SO4)2 | data_[Sn8S16O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [9.1350]
_cell_length_b [13.8048]
_cell_length_c [9.3339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [Sn(SO4)2]
_chemical_formula_sum '[Sn8 S16 O64]'
_cell_volume [1177.0691]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 8 0.1028 0.1257 0.1402 1
S S1 8 0.0666 0.7231 0.0738 1
S S2 8 0.1887 0.0128 0.8384 1
O O3 8 0.0055 0.6498 0.9843 1
O O4 8 0.0126 0.7216 0.2279 1
O O5 8 0.0309 0.5104 0.3001 1
O O6 8 0.0329 0.6740 0.5235 1
O O7 8 0.1975 0.0241 0.9994 1
O O8 8 0.2293 0.0818 0.3117 1
O O9 8 0.2330 0.7238 0.0813 1
O O10 8 0.2411 0.0942 0.7600 1
] | 2.568 | 0.0 | 0.5118 | 0.0 |
MP | Bi4S3N2 | data_[Bi8S6N4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Bi 2.0200 1.6000 1.0350
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.0479]
_cell_length_b [3.8836]
_cell_length_c [9.3640]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8363]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Bi4S3N2]
_chemical_formula_sum '[Bi8 S6 N4]'
_cell_volume [419.3148]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Bi Bi0 4 0.1204 0.0000 0.4140 1
Bi Bi1 4 0.1827 0.5000 0.1161 1
S S2 4 0.1485 0.5000 0.7231 1
S S3 2 0.0000 0.0000 0.0000 1
N N4 4 0.1889 0.5000 0.3601 1
] | 0.822 | 0.116 | 0.2805 | 0.104 |
MP | Li2MnOF3 | data_[Li8Mn4O4F12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4_1]
_cell_length_a [6.0755]
_cell_length_b [6.0755]
_cell_length_c [8.2660]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [76]
_chemical_formula_structural [Li2MnOF3]
_chemical_formula_sum '[Li8 Mn4 O4 F12]'
_cell_volume [305.1155]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0162 0.2328 0.5046 1
Li Li1 4 0.2429 0.7359 0.6189 1
Mn Mn2 4 0.2450 0.5042 0.2562 1
O O3 4 0.2793 0.4670 0.4824 1
F F4 4 0.0001 0.7551 0.2437 1
F F5 4 0.0269 0.2622 0.2552 1
F F6 4 0.2235 0.5027 0.0140 1
] | 1.911 | 0.04 | 0.4451 | 0.0456 |
MP | SrBeF4 | data_[Sr4Be4F16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.4785]
_cell_length_b [8.2689]
_cell_length_c [8.6829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.4406]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrBeF4]
_chemical_formula_sum '[Sr4 Be4 F16]'
_cell_volume [312.3089]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0204 0.6938 0.3278 1
Be Be1 4 0.4264 0.0433 0.6818 1
F F2 4 0.2196 0.5846 0.6788 1
F F3 4 0.2387 0.1803 0.5301 1
F F4 4 0.2904 0.0365 0.7975 1
F F5 4 0.4067 0.6238 0.0937 1
] | 7.524 | 0.0 | 0.7767 | 0.0 |
MP | Li2AlCoO4 | data_[Li8Al4Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Al 1.6100 1.2500 0.6750
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.3135]
_cell_length_b [5.8932]
_cell_length_c [10.7664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li2AlCoO4]
_chemical_formula_sum '[Li8 Al4 Co4 O16]'
_cell_volume [322.3216]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0741 0.6652 0.1939 1
Li Li1 4 0.2983 0.6583 0.9317 1
Al Al2 4 0.1793 0.1661 0.0609 1
Co Co3 4 0.4258 0.1754 0.8185 1
O O4 4 0.0806 0.1702 0.6797 1
O O5 4 0.1742 0.6440 0.5588 1
O O6 4 0.3098 0.1867 0.4425 1
O O7 4 0.4686 0.6547 0.3160 1
] | 0.846 | 0.134 | 0.2854 | 0.1159 |
MP | NbAgN2 | data_[Nb16Ag16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Nb 1.6000 1.4500 0.8200
Ag 1.9300 1.6000 1.0867
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9253]
_cell_length_b [11.8902]
_cell_length_c [14.4755]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [NbAgN2]
_chemical_formula_sum '[Nb16 Ag16 N32]'
_cell_volume [1019.8475]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Nb Nb0 8 0.1635 0.0310 0.1848 1
Nb Nb1 8 0.2289 0.7156 0.5600 1
Ag Ag2 8 0.1906 0.2251 0.8027 1
Ag Ag3 8 0.2099 0.5021 0.9340 1
N N4 8 0.0995 0.2325 0.9532 1
N N5 8 0.1545 0.0118 0.7932 1
N N6 8 0.1756 0.1941 0.1664 1
N N7 8 0.2104 0.0531 0.5802 1
] | 1.689 | 0.263 | 0.4185 | 0.1902 |
MP | Li2MnPO5 | data_[Li8Mn4P4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [7.8097]
_cell_length_b [7.7481]
_cell_length_c [7.1140]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.7683]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Li2MnPO5]
_chemical_formula_sum '[Li8 Mn4 P4 O20]'
_cell_volume [384.3390]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.1734 0.2751 0.7538 1
Mn Mn1 4 0.0000 0.0000 0.0000 1
P P2 4 0.0000 0.3730 0.2500 1
O O3 8 0.0203 0.7461 0.5825 1
O O4 8 0.1805 0.4862 0.3497 1
O O5 4 0.0000 0.0910 0.7500 1
] | 1.485 | 0.078 | 0.3916 | 0.0768 |
MP | KSbN2 | data_[K16Sb16N32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sb 2.0500 1.4500 0.8300
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [5.9631]
_cell_length_b [11.9544]
_cell_length_c [16.6590]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [KSbN2]
_chemical_formula_sum '[K16 Sb16 N32]'
_cell_volume [1187.5478]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2019 0.7351 0.8158 1
K K1 8 0.2432 0.5087 0.4403 1
Sb Sb2 8 0.2220 0.7391 0.5640 1
Sb Sb3 8 0.2285 0.5088 0.1883 1
N N4 8 0.0398 0.1807 0.0007 1
N N5 8 0.0556 0.0241 0.7901 1
N N6 8 0.1248 0.6647 0.1578 1
N N7 8 0.1324 0.0958 0.6000 1
] | 1.346 | 0.303 | 0.3716 | 0.2102 |
MP | CoP2H15N5O8 | data_[Co4P8H60N20O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [11.4416]
_cell_length_b [9.5973]
_cell_length_c [13.0069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.7366]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CoP2H15N5O8]
_chemical_formula_sum '[Co4 P8 H60 N20 O32]'
_cell_volume [1374.7442]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.2943 0.2760 0.2619 1
P P1 4 0.1783 0.4876 0.5843 1
P P2 4 0.3213 0.2339 0.6457 1
H H3 4 0.0037 0.3411 0.8111 1
H H4 4 0.0808 0.2368 0.3159 1
H H5 4 0.1247 0.1293 0.1472 1
H H6 4 0.1934 0.2869 0.4260 1
H H7 4 0.2114 0.1925 0.0736 1
H H8 4 0.2404 0.0867 0.8568 1
H H9 4 0.2561 0.0527 0.1522 1
H H10 4 0.3580 0.4226 0.4296 1
H H11 4 0.3857 0.4955 0.8253 1
H H12 4 0.3985 0.0362 0.2894 1
H H13 4 0.4013 0.4791 0.6085 1
H H14 4 0.4173 0.2910 0.0796 1
H H15 4 0.4381 0.1212 0.4056 1
H H16 4 0.4636 0.2335 0.0868 1
H H17 4 0.4836 0.3861 0.3905 1
N N18 4 0.1716 0.2608 0.3465 1
N N19 4 0.1730 0.1103 0.8948 1
N N20 4 0.2136 0.1489 0.1460 1
N N21 4 0.3930 0.4108 0.3648 1
N N22 4 0.4215 0.1338 0.3235 1
O O23 4 0.0493 0.4991 0.5207 1
O O24 4 0.1980 0.3251 0.6301 1
O O25 4 0.2087 0.4288 0.1925 1
O O26 4 0.2789 0.4844 0.0293 1
O O27 4 0.3150 0.1174 0.7218 1
O O28 4 0.3466 0.2087 0.5411 1
O O29 4 0.4273 0.3377 0.7240 1
O O30 4 0.4783 0.4447 0.6658 1
] | 0.803 | 0.482 | 0.2766 | 0.2887 |
MP | Tl2BiP2S7 | data_[Tl16Bi8P16S56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Tl 1.6200 1.9000 1.3325
Bi 2.0200 1.6000 1.0350
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [23.5755]
_cell_length_b [6.8164]
_cell_length_c [19.0952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8729]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Tl2BiP2S7]
_chemical_formula_sum '[Tl16 Bi8 P16 S56]'
_cell_volume [2660.8917]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Tl Tl0 8 0.0067 0.4701 0.8818 1
Tl Tl1 8 0.1763 0.0031 0.5270 1
Bi Bi2 8 0.1633 0.0502 0.2466 1
P P3 8 0.0489 0.0206 0.3076 1
P P4 8 0.1654 0.5006 0.1384 1
S S5 8 0.0292 0.0167 0.3981 1
S S6 8 0.0957 0.2716 0.3036 1
S S7 8 0.0997 0.2159 0.8020 1
S S8 8 0.1023 0.7312 0.5885 1
S S9 8 0.1098 0.7497 0.1069 1
S S10 8 0.2177 0.4552 0.2624 1
S S11 8 0.2317 0.4892 0.5975 1
] | 2.142 | 0.0 | 0.4704 | 0.0 |
MP | Li3V(Si2O5)3 | data_[Li12V4Si24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [7.9995]
_cell_length_b [9.9834]
_cell_length_c [14.9266]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Li3V(Si2O5)3]
_chemical_formula_sum '[Li12 V4 Si24 O60]'
_cell_volume [1192.0712]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2475 0.2490 0.2428 1
Li Li1 4 0.0000 0.3208 0.5975 1
V V2 4 0.0000 0.4941 0.2536 1
Si Si3 8 0.1872 0.0389 0.3977 1
Si Si4 8 0.1894 0.0422 0.6014 1
Si Si5 4 0.0000 0.2212 0.1000 1
Si Si6 4 0.0000 0.2263 0.8998 1
O O7 8 0.1627 0.1197 0.1098 1
O O8 8 0.1639 0.1259 0.8886 1
O O9 8 0.1768 0.4022 0.6723 1
O O10 8 0.1892 0.4008 0.3223 1
O O11 8 0.2408 0.4179 0.5015 1
O O12 4 0.0000 0.1047 0.3837 1
O O13 4 0.0000 0.1150 0.6089 1
O O14 4 0.0000 0.2903 0.0004 1
O O15 4 0.0000 0.3214 0.1830 1
O O16 4 0.0000 0.3300 0.8194 1
] | 2.4 | 0.033 | 0.4962 | 0.0392 |
MP | CdPH6NO5 | data_[Cd4P4H24N4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cd 1.6900 1.5500 1.0900
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [18.3169]
_cell_length_b [5.8799]
_cell_length_c [4.9949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdPH6NO5]
_chemical_formula_sum '[Cd4 P4 H24 N4 O20]'
_cell_volume [537.9568]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cd Cd0 4 0.2347 0.7500 0.6401 1
P P1 4 0.1464 0.2500 0.7164 1
H H2 8 0.0409 0.6050 0.7594 1
H H3 8 0.1501 0.6169 0.1826 1
H H4 4 0.0227 0.2500 0.0583 1
H H5 4 0.0239 0.2500 0.4091 1
N N6 4 0.0089 0.7500 0.7635 1
O O7 8 0.1795 0.0372 0.8673 1
O O8 4 0.0618 0.2500 0.7466 1
O O9 4 0.1433 0.7500 0.3017 1
O O10 4 0.1672 0.2500 0.4200 1
] | 3.494 | 0.006 | 0.5848 | 0.0101 |
MP | Na4CO4 | data_[Na8C2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.3724]
_cell_length_b [6.8812]
_cell_length_c [5.0911]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.3228]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Na4CO4]
_chemical_formula_sum '[Na8 C2 O8]'
_cell_volume [222.2818]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.4784 0.2093 0.1771 1
Na Na1 2 0.2652 0.5000 0.7738 1
Na Na2 2 0.3237 0.0000 0.6485 1
C C3 2 0.4907 0.5000 0.4214 1
O O4 4 0.0079 0.1702 0.5865 1
O O5 2 0.1593 0.0000 0.2444 1
O O6 2 0.2898 0.5000 0.2542 1
] | 1.774 | 0.306 | 0.429 | 0.2117 |
MP | Pr(HO)3 | data_[Pr2H6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5557]
_cell_length_b [3.7388]
_cell_length_c [6.5767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.9768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Pr(HO)3]
_chemical_formula_sum '[Pr2 H6 O6]'
_cell_volume [141.0160]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 2 0.3287 0.7500 0.6672 1
H H1 2 0.1427 0.2500 0.8765 1
H H2 2 0.1594 0.2500 0.2982 1
H H3 2 0.2949 0.7500 0.1469 1
O O4 2 0.0873 0.2500 0.3973 1
O O5 2 0.3083 0.2500 0.9229 1
O O6 2 0.3989 0.7500 0.3140 1
] | 4.131 | 0.002 | 0.6257 | 0.0042 |
MP | H6CN3Cl | data_[H48C8N24Cl8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [8.1501]
_cell_length_b [8.5166]
_cell_length_c [13.5224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [H6CN3Cl]
_chemical_formula_sum '[H48 C8 N24 Cl8]'
_cell_volume [938.5993]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 8 0.0217 0.1973 0.0449 1
H H1 8 0.0282 0.1959 0.2111 1
H H2 8 0.0876 0.6661 0.7170 1
H H3 8 0.1080 0.6690 0.0180 1
H H4 8 0.2466 0.5182 0.4311 1
H H5 8 0.2471 0.5140 0.3011 1
C C6 8 0.1056 0.6487 0.8679 1
N N7 8 0.0556 0.7151 0.7836 1
N N8 8 0.0588 0.7102 0.9540 1
N N9 8 0.2028 0.5213 0.8664 1
Cl Cl10 8 0.1935 0.0118 0.1125 1
] | 5.273 | 0.0 | 0.6865 | 0.0 |
MP | K5Au(IO)2 | data_[K10Au2I4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Au 2.5400 1.3500 1.0700
I 2.6600 1.4000 1.2733
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [7.3478]
_cell_length_b [14.2607]
_cell_length_c [5.6001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [K5Au(IO)2]
_chemical_formula_sum '[K10 Au2 I4 O4]'
_cell_volume [586.8016]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.1004 0.7619 0.0000 1
K K1 4 0.1700 0.1013 0.5000 1
K K2 2 0.0000 0.5000 0.0000 1
Au Au3 2 0.0000 0.0000 0.0000 1
I I4 4 0.1501 0.3544 0.5000 1
O O5 4 0.1807 0.1102 0.0000 1
] | 1.882 | 0.0 | 0.4418 | 0.0 |
MP | K2Ti(SiO3)3 | data_[K12Ti6Si18O54]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ti 1.5400 1.4000 0.8517
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [10.1687]
_cell_length_b [10.1687]
_cell_length_c [15.0195]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [K2Ti(SiO3)3]
_chemical_formula_sum '[K12 Ti6 Si18 O54]'
_cell_volume [1344.9952]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 9 0.1054 0.4360 0.6642 1
K K1 3 0.0000 0.0000 0.4965 1
Ti Ti2 3 0.0000 0.0000 0.2224 1
Ti Ti3 3 0.0000 0.0000 0.7408 1
Si Si4 9 0.0105 0.6090 0.4995 1
Si Si5 9 0.0150 0.5639 0.0002 1
O O6 9 0.0041 0.6946 0.9383 1
O O7 9 0.0309 0.7521 0.4361 1
O O8 9 0.0538 0.1796 0.3006 1
O O9 9 0.0888 0.9049 0.8155 1
O O10 9 0.1768 0.1296 0.1471 1
O O11 9 0.1839 0.0764 0.6640 1
] | 3.382 | 0.0 | 0.5769 | 0.0 |
MP | LiSb(PO3)5 | data_[Li4Sb4P20O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.6723]
_cell_length_b [14.0654]
_cell_length_c [10.8313]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8155]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LiSb(PO3)5]
_chemical_formula_sum '[Li4 Sb4 P20 O60]'
_cell_volume [1358.2468]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0724 0.1443 0.7498 1
Sb Sb1 4 0.4967 0.5007 0.2476 1
P P2 4 0.0034 0.2417 0.9771 1
P P3 4 0.1746 0.5926 0.0168 1
P P4 4 0.1851 0.5743 0.5049 1
P P5 4 0.4694 0.6475 0.9962 1
P P6 4 0.4781 0.6413 0.4912 1
O O7 4 0.0611 0.5566 0.8903 1
O O8 4 0.0670 0.2443 0.6241 1
O O9 4 0.0819 0.5231 0.3873 1
O O10 4 0.0952 0.2270 0.8966 1
O O11 4 0.1197 0.6703 0.0935 1
O O12 4 0.1228 0.6551 0.5693 1
O O13 4 0.2650 0.5183 0.1223 1
O O14 4 0.2809 0.5109 0.6252 1
O O15 4 0.3013 0.6533 0.9800 1
O O16 4 0.3073 0.6371 0.4647 1
O O17 4 0.4275 0.0773 0.8932 1
O O18 4 0.4391 0.0824 0.3881 1
O O19 4 0.4706 0.2472 0.9583 1
O O20 4 0.4832 0.6275 0.8640 1
O O21 4 0.4978 0.6280 0.3595 1
] | 0.13 | 0.052 | 0.0786 | 0.056 |
MP | K4Sn3Se8 | data_[K16Sn12Se32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [8.4603]
_cell_length_b [28.2390]
_cell_length_c [8.4202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [K4Sn3Se8]
_chemical_formula_sum '[K16 Sn12 Se32]'
_cell_volume [2011.6677]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.0000 0.1031 0.0000 1
K K1 8 0.0000 0.2330 0.0000 1
Sn Sn2 8 0.0000 0.1264 0.5000 1
Sn Sn3 4 0.0000 0.0000 0.5000 1
Se Se4 16 0.1611 0.5611 0.1615 1
Se Se5 16 0.1797 0.1730 0.6803 1
] | 1.503 | 0.0 | 0.3941 | 0.0 |
MP | Pb4Se3S | data_[Pb4Se3S1]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pb 2.3300 1.8000 1.1225
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [4.3601]
_cell_length_b [4.3601]
_cell_length_c [12.3681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Pb4Se3S]
_chemical_formula_sum '[Pb4 Se3 S1]'
_cell_volume [235.1277]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pb Pb0 2 0.0000 0.0000 0.2536 1
Pb Pb1 1 0.5000 0.5000 0.0000 1
Pb Pb2 1 0.5000 0.5000 0.5000 1
Se Se3 2 0.5000 0.5000 0.2504 1
Se Se4 1 0.0000 0.0000 0.0000 1
S S5 1 0.0000 0.0000 0.5000 1
] | 0.385 | 0.006 | 0.1721 | 0.0101 |
MP | Si16O32F | data_[Si32O64F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [7.5885]
_cell_length_b [18.3494]
_cell_length_c [14.2245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.3690]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Si16O32F]
_chemical_formula_sum '[Si32 O64 F2]'
_cell_volume [1954.2601]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Si Si0 2 0.0542 0.3364 0.6601 1
Si Si1 2 0.0560 0.1644 0.1601 1
Si Si2 2 0.0562 0.6500 0.6347 1
Si Si3 2 0.0605 0.8504 0.1356 1
Si Si4 2 0.2227 0.0079 0.1741 1
Si Si5 2 0.2232 0.4926 0.6740 1
Si Si6 2 0.3202 0.6610 0.9569 1
Si Si7 2 0.3207 0.3497 0.9762 1
Si Si8 2 0.3208 0.1503 0.4801 1
Si Si9 2 0.3214 0.8374 0.4596 1
Si Si10 2 0.3963 0.5028 0.8930 1
Si Si11 2 0.3966 0.9967 0.3935 1
Si Si12 2 0.4147 0.2462 0.6522 1
Si Si13 2 0.4159 0.2557 0.1520 1
Si Si14 2 0.4172 0.7551 0.1310 1
Si Si15 2 0.4261 0.7304 0.6455 1
O O16 2 0.0009 0.3253 0.7649 1
O O17 2 0.0029 0.1744 0.2656 1
O O18 2 0.1033 0.4208 0.6422 1
O O19 2 0.1035 0.0797 0.1424 1
O O20 2 0.1051 0.3360 0.9504 1
O O21 2 0.1055 0.9368 0.1373 1
O O22 2 0.1065 0.1619 0.4534 1
O O23 2 0.1068 0.5641 0.6364 1
O O24 2 0.1149 0.6868 0.9192 1
O O25 2 0.1162 0.8135 0.4200 1
O O26 2 0.2163 0.7029 0.6120 1
O O27 2 0.2213 0.2838 0.6504 1
O O28 2 0.2225 0.2173 0.1509 1
O O29 2 0.2376 0.8047 0.1217 1
O O30 2 0.2699 0.0049 0.2904 1
O O31 2 0.2705 0.4936 0.7894 1
O O32 2 0.3379 0.5737 0.9478 1
O O33 2 0.3400 0.9254 0.4504 1
O O34 2 0.3707 0.6812 0.0693 1
O O35 2 0.3713 0.4339 0.9607 1
O O36 2 0.3735 0.8094 0.5706 1
O O37 2 0.3739 0.0667 0.4608 1
O O38 2 0.3848 0.3296 0.0876 1
O O39 2 0.3867 0.1701 0.5920 1
O O40 2 0.3980 0.0096 0.1231 1
O O41 2 0.3981 0.4886 0.6222 1
O O42 2 0.4153 0.2090 0.4178 1
O O43 2 0.4232 0.2994 0.9071 1
O O44 2 0.4561 0.7014 0.8971 1
O O45 2 0.4569 0.8007 0.3962 1
O O46 2 0.4874 0.7297 0.2403 1
O O47 2 0.4903 0.7809 0.7414 1
F F48 2 0.4694 0.6498 0.7082 1
] | 0.189 | 0.055 | 0.1038 | 0.0585 |
MP | Rb2UBr5 | data_[Rb8U4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
U 1.3800 1.7500 0.9913
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [14.1737]
_cell_length_b [9.3655]
_cell_length_c [8.8203]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb2UBr5]
_chemical_formula_sum '[Rb8 U4 Br20]'
_cell_volume [1170.8435]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.1741 0.5003 0.5369 1
U U1 4 0.0011 0.2500 0.0697 1
Br Br2 8 0.0809 0.5406 0.1537 1
Br Br3 4 0.0119 0.2500 0.4088 1
Br Br4 4 0.1665 0.2500 0.8685 1
Br Br5 4 0.1959 0.7500 0.8309 1
] | 0.505 | 0.0 | 0.2064 | 0.0 |
MP | VIn(SeO4)2 | data_[V2In2Se4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
In 1.7800 1.5500 0.9400
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.8268]
_cell_length_b [6.9573]
_cell_length_c [10.7882]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.0950]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [VIn(SeO4)2]
_chemical_formula_sum '[V2 In2 Se4 O16]'
_cell_volume [358.6727]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.1260 0.2492 0.4580 1
In In1 2 0.2142 0.2498 0.9486 1
Se Se2 1 0.3180 0.5000 0.2319 1
Se Se3 1 0.4725 0.0000 0.6965 1
Se Se4 1 0.6558 0.5000 0.7630 1
Se Se5 1 0.7650 0.0000 0.1378 1
O O6 2 0.1350 0.3039 0.2788 1
O O7 2 0.2862 0.1991 0.6353 1
O O8 2 0.5671 0.1986 0.0903 1
O O9 2 0.7921 0.2464 0.4646 1
O O10 2 0.8233 0.3001 0.8310 1
O O11 1 0.0042 0.0000 0.0236 1
O O12 1 0.1546 0.5000 0.0738 1
O O13 1 0.2212 0.0000 0.4252 1
O O14 1 0.2445 0.5000 0.4882 1
O O15 1 0.3400 0.0000 0.8419 1
O O16 1 0.3671 0.5000 0.8511 1
] | 2.164 | 0.0 | 0.4727 | 0.0 |
MP | SrAl2O4 | data_[Sr6Al12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Al 1.6100 1.2500 0.6750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [9.0010]
_cell_length_b [9.0010]
_cell_length_c [8.5015]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [SrAl2O4]
_chemical_formula_sum '[Sr6 Al12 O24]'
_cell_volume [596.4968]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.0000 0.0000 0.2528 1
Sr Sr1 2 0.3333 0.6667 0.2451 1
Sr Sr2 2 0.3333 0.6667 0.7869 1
Al Al3 6 0.0161 0.6776 0.9464 1
Al Al4 6 0.0206 0.6825 0.5547 1
O O5 6 0.0930 0.5430 0.0202 1
O O6 6 0.0949 0.7253 0.7510 1
O O7 6 0.1131 0.8808 0.0383 1
O O8 6 0.2077 0.7905 0.4375 1
] | 4.056 | 0.006 | 0.6212 | 0.0101 |
MP | Ba3Y2Cl12 | data_[Ba12Y8Cl48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [12.9006]
_cell_length_b [12.3833]
_cell_length_c [18.3487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.2626]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba3Y2Cl12]
_chemical_formula_sum '[Ba12 Y8 Cl48]'
_cell_volume [2099.2095]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.2252 0.7173 0.7010 1
Ba Ba1 4 0.3225 0.1112 0.8096 1
Ba Ba2 4 0.3254 0.5083 0.0186 1
Y Y3 4 0.0432 0.6652 0.3524 1
Y Y4 4 0.2665 0.1471 0.0746 1
Cl Cl5 4 0.0139 0.6329 0.7964 1
Cl Cl6 4 0.0361 0.0253 0.9244 1
Cl Cl7 4 0.0975 0.2440 0.0980 1
Cl Cl8 4 0.1194 0.2025 0.4328 1
Cl Cl9 4 0.2004 0.6084 0.3178 1
Cl Cl10 4 0.2197 0.1182 0.3160 1
Cl Cl11 4 0.2458 0.5476 0.1499 1
Cl Cl12 4 0.2793 0.7253 0.5401 1
Cl Cl13 4 0.3590 0.0171 0.2207 1
Cl Cl14 4 0.4190 0.0710 0.0403 1
Cl Cl15 4 0.4292 0.6382 0.9290 1
Cl Cl16 4 0.4474 0.2043 0.7038 1
] | 4.358 | 0.058 | 0.6389 | 0.061 |
MP | Zr2ReRh | data_[Zr4Re2Rh2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Re 1.9000 1.3500 0.7125
Rh 2.2800 1.3500 0.7450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [9.2454]
_cell_length_b [11.2322]
_cell_length_c [15.7854]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zr2ReRh]
_chemical_formula_sum '[Zr4 Re2 Rh2]'
_cell_volume [1639.2402]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 4 0.2484 0.5000 0.5000 1
Re Re1 2 0.0000 0.5000 0.5000 1
Rh Rh2 2 0.0000 0.0000 0.0000 1
] | 0.079 | 3.908 | 0.0537 | 0.8828 |
MP | Te2MoWSeS | data_[Te4Mo2W2Se2S2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
W 2.3600 1.3500 0.7667
Se 2.5500 1.1500 1.0133
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4042]
_cell_length_b [3.4042]
_cell_length_c [37.6894]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Te2MoWSeS]
_chemical_formula_sum '[Te4 Mo2 W2 Se2 S2]'
_cell_volume [378.2403]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 1 0.3333 0.6667 0.2319 1
Te Te1 1 0.3333 0.6667 0.3318 1
Te Te2 1 0.3333 0.6667 0.6075 1
Te Te3 1 0.3333 0.6667 0.7075 1
Mo Mo4 1 0.3333 0.6667 0.0939 1
Mo Mo5 1 0.3333 0.6667 0.4697 1
W W6 1 0.6667 0.3333 0.2818 1
W W7 1 0.6667 0.3333 0.6576 1
Se Se8 1 0.6667 0.3333 0.0502 1
Se Se9 1 0.6667 0.3333 0.1375 1
S S10 1 0.6667 0.3333 0.4298 1
S S11 1 0.6667 0.3333 0.5095 1
] | 0.04 | 0.139 | 0.0316 | 0.1192 |
MP | LaP7 | data_[La4P28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
P 2.1900 1.0000 0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0432]
_cell_length_b [11.7165]
_cell_length_c [10.3416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.7068]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [LaP7]
_chemical_formula_sum '[La4 P28]'
_cell_volume [656.5450]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 4 0.1143 0.6509 0.7163 1
P P1 4 0.1619 0.5120 0.0071 1
P P2 4 0.2648 0.0990 0.1773 1
P P3 4 0.2861 0.2196 0.7497 1
P P4 4 0.2966 0.1626 0.5488 1
P P5 4 0.3115 0.5341 0.4084 1
P P6 4 0.3129 0.6899 0.5276 1
P P7 4 0.3619 0.6153 0.2377 1
] | 0.862 | 0.0 | 0.2886 | 0.0 |
MP | ZnCoP2O7 | data_[Zn4Co4P8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.0657]
_cell_length_b [8.4178]
_cell_length_c [9.1461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2182]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [ZnCoP2O7]
_chemical_formula_sum '[Zn4 Co4 P8 O28]'
_cell_volume [499.9272]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.3025 0.0584 0.1812 1
Co Co1 4 0.2328 0.0711 0.6075 1
P P2 4 0.0595 0.7334 0.2405 1
P P3 4 0.4675 0.7261 0.5312 1
O O4 4 0.0238 0.5968 0.1206 1
O O5 4 0.1086 0.6099 0.6838 1
O O6 4 0.1195 0.2432 0.2031 1
O O7 4 0.2512 0.6744 0.3981 1
O O8 4 0.3761 0.2349 0.0479 1
O O9 4 0.4461 0.6111 0.1010 1
O O10 4 0.4846 0.0916 0.8458 1
] | 2.956 | 0.012 | 0.5447 | 0.0176 |
MP | InPH5NO5 | data_[In8P8H40N8O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
In 1.7800 1.5500 0.9400
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P4_32_12]
_cell_length_a [9.4850]
_cell_length_b [9.4850]
_cell_length_c [11.4241]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [96]
_chemical_formula_structural [InPH5NO5]
_chemical_formula_sum '[In8 P8 H40 N8 O40]'
_cell_volume [1027.7709]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
In In0 4 0.0948 0.0948 0.0000 1
In In1 4 0.1520 0.8480 0.2500 1
P P2 8 0.1656 0.3067 0.7568 1
H H3 8 0.0102 0.5582 0.7775 1
H H4 8 0.0193 0.7174 0.7136 1
H H5 8 0.0623 0.1134 0.5999 1
H H6 8 0.0750 0.2997 0.3363 1
H H7 8 0.1092 0.6852 0.8387 1
N N8 8 0.0159 0.6652 0.7932 1
O O9 8 0.0030 0.3251 0.7500 1
O O10 8 0.0116 0.9514 0.1262 1
O O11 8 0.0471 0.7293 0.5317 1
O O12 8 0.2053 0.2081 0.1413 1
O O13 8 0.2244 0.2405 0.6398 1
] | 3.783 | 0.0 | 0.6041 | 0.0 |
MP | Cs2U(SiO4)2 | data_[Cs32U16Si32O128]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
U 1.3800 1.7500 0.9913
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ibca]
_cell_length_a [15.3421]
_cell_length_b [15.5421]
_cell_length_c [16.6011]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [73]
_chemical_formula_structural [Cs2U(SiO4)2]
_chemical_formula_sum '[Cs32 U16 Si32 O128]'
_cell_volume [3958.5291]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.0000 0.2500 0.1480 1
Cs Cs1 8 0.0000 0.2500 0.4006 1
Cs Cs2 8 0.1064 0.5000 0.7500 1
Cs Cs3 8 0.2500 0.1296 0.5000 1
U U4 8 0.0000 0.0000 0.0000 1
U U5 8 0.2500 0.2500 0.2500 1
Si Si6 16 0.1297 0.0692 0.8230 1
Si Si7 16 0.2054 0.1097 0.0828 1
O O8 16 0.0468 0.0590 0.8841 1
O O9 16 0.0544 0.6050 0.4767 1
O O10 16 0.1214 0.0498 0.0618 1
O O11 16 0.1345 0.8335 0.7148 1
O O12 16 0.1828 0.1908 0.1416 1
O O13 16 0.2012 0.1640 0.3136 1
O O14 16 0.2220 0.0470 0.8712 1
O O15 8 0.1171 0.0000 0.7500 1
O O16 8 0.2500 0.1495 0.0000 1
] | 2.209 | 0.0 | 0.4773 | 0.0 |
MP | MgSn(BO3)2 | data_[Mg3Sn3B6O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
Sn 1.9600 1.4500 0.8300
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [4.7689]
_cell_length_b [4.7689]
_cell_length_c [15.1674]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [MgSn(BO3)2]
_chemical_formula_sum '[Mg3 Sn3 B6 O18]'
_cell_volume [298.7249]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 3 0.0000 0.0000 0.0000 1
Sn Sn1 3 -0.0000 0.0000 0.5000 1
B B2 6 0.0000 0.0000 0.2476 1
O O3 18 0.0017 0.7101 0.2484 1
] | 3.623 | 0.0 | 0.5936 | 0.0 |
MP | SnClF | data_[Sn2Cl2F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sn 1.9600 1.4500 0.8300
Cl 3.1600 1.0000 0.7800
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P4/nmm]
_cell_length_a [4.0550]
_cell_length_b [4.0550]
_cell_length_c [7.3639]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [129]
_chemical_formula_structural [SnClF]
_chemical_formula_sum '[Sn2 Cl2 F2]'
_cell_volume [121.0830]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sn Sn0 2 0.0000 0.5000 0.7964 1
Cl Cl1 2 0.0000 0.5000 0.3494 1
F F2 2 0.0000 0.0000 0.0000 1
] | 2.549 | 0.04 | 0.51 | 0.0456 |
MP | Na6Si2O7 | data_[Na48Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.8827]
_cell_length_b [11.7251]
_cell_length_c [23.4478]
_cell_angle_alpha [89.6220]
_cell_angle_beta [88.7722]
_cell_angle_gamma [88.7942]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Na6Si2O7]
_chemical_formula_sum '[Na48 Si16 O56]'
_cell_volume [1616.5613]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 2 0.0774 0.6468 0.6235 1
Na Na1 2 0.0891 0.6205 0.1308 1
Na Na2 2 0.1037 0.1252 0.4004 1
Na Na3 2 0.1050 0.1526 0.8972 1
Na Na4 2 0.1083 0.7485 0.7521 1
Na Na5 2 0.1184 0.7406 0.2532 1
Na Na6 2 0.1215 0.2747 0.0124 1
Na Na7 2 0.1401 0.2303 0.5169 1
Na Na8 2 0.2447 0.5094 0.5056 1
Na Na9 2 0.2468 0.0081 0.7628 1
Na Na10 2 0.2475 0.5254 0.0073 1
Na Na11 2 0.2480 0.9828 0.9999 1
Na Na12 2 0.2509 0.4723 0.2353 1
Na Na13 2 0.2519 0.9620 0.4946 1
Na Na14 2 0.2520 0.0057 0.2724 1
Na Na15 2 0.2574 0.4743 0.7491 1
Na Na16 2 0.3628 0.9753 0.1407 1
Na Na17 2 0.3800 0.9816 0.6234 1
Na Na18 2 0.3812 0.4796 0.3599 1
Na Na19 2 0.3887 0.4969 0.8778 1
Na Na20 2 0.3927 0.2110 0.6868 1
Na Na21 2 0.3968 0.7073 0.4214 1
Na Na22 2 0.4163 0.2175 0.1951 1
Na Na23 2 0.4308 0.7641 0.9234 1
Si Si24 2 0.0604 0.8748 0.3741 1
Si Si25 2 0.0625 0.3713 0.1242 1
Si Si26 2 0.0628 0.8922 0.8678 1
Si Si27 2 0.0658 0.3944 0.6300 1
Si Si28 2 0.4338 0.7534 0.5509 1
Si Si29 2 0.4391 0.7503 0.0517 1
Si Si30 2 0.4404 0.2522 0.3155 1
Si Si31 2 0.4423 0.2539 0.8156 1
O O32 2 0.0149 0.7365 0.3918 1
O O33 2 0.0175 0.5462 0.9287 1
O O34 2 0.0265 0.5212 0.4214 1
O O35 2 0.0305 0.0226 0.0812 1
O O36 2 0.0417 0.7577 0.8942 1
O O37 2 0.0542 0.0512 0.5729 1
O O38 2 0.0542 0.5849 0.8157 1
O O39 2 0.0623 0.0971 0.6866 1
O O40 2 0.0644 0.5719 0.3098 1
O O41 2 0.0860 0.0947 0.1908 1
O O42 2 0.1600 0.7734 0.5428 1
O O43 2 0.1619 0.7436 0.0500 1
O O44 2 0.1630 0.2433 0.3214 1
O O45 2 0.1657 0.2710 0.8124 1
O O46 2 0.3346 0.9077 0.8533 1
O O47 2 0.3372 0.8871 0.3708 1
O O48 2 0.3395 0.3578 0.1275 1
O O49 2 0.3422 0.3877 0.6375 1
O O50 2 0.4236 0.6261 0.1939 1
O O51 2 0.4266 0.1275 0.4579 1
O O52 2 0.4393 0.3741 0.9609 1
O O53 2 0.4420 0.8685 0.7060 1
O O54 2 0.4529 0.1524 0.9916 1
O O55 2 0.4566 0.8483 0.2265 1
O O56 2 0.4628 0.7087 0.6193 1
O O57 2 0.4646 0.3478 0.4910 1
O O58 2 0.4749 0.6422 0.7252 1
O O59 2 0.4927 0.2035 0.8825 1
] | 3.546 | 0.009 | 0.5883 | 0.014 |
MP | Li6Bi(BO3)3 | data_[Li24Bi4B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Bi 2.0200 1.6000 1.0350
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3558]
_cell_length_b [16.7311]
_cell_length_c [6.8001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.5927]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Li6Bi(BO3)3]
_chemical_formula_sum '[Li24 Bi4 B12 O36]'
_cell_volume [806.0881]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.0712 0.0016 0.6774 1
Li Li1 4 0.1440 0.0506 0.0777 1
Li Li2 4 0.2880 0.2063 0.1317 1
Li Li3 4 0.3041 0.5362 0.9451 1
Li Li4 4 0.4346 0.7045 0.9474 1
Li Li5 4 0.4557 0.0304 0.8311 1
Bi Bi6 4 0.0753 0.6867 0.1538 1
B B7 4 0.0798 0.6330 0.6595 1
B B8 4 0.2949 0.1180 0.5060 1
B B9 4 0.4423 0.6134 0.3163 1
O O10 4 0.0091 0.1691 0.0280 1
O O11 4 0.0846 0.5514 0.6772 1
O O12 4 0.1313 0.0706 0.4675 1
O O13 4 0.1533 0.6827 0.8267 1
O O14 4 0.2707 0.1987 0.4508 1
O O15 4 0.2809 0.5665 0.2354 1
O O16 4 0.3952 0.0765 0.0711 1
O O17 4 0.4278 0.6950 0.2772 1
O O18 4 0.4701 0.0863 0.5912 1
] | 4.205 | 0.009 | 0.6301 | 0.014 |
MP | MgO | data_[Mg6O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mg 1.3100 1.5000 0.8600
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pm-3n]
_cell_length_a [5.6406]
_cell_length_b [5.6406]
_cell_length_c [5.6406]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [223]
_chemical_formula_structural [MgO]
_chemical_formula_sum '[Mg6 O6]'
_cell_volume [179.4613]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mg Mg0 6 0.0000 0.5000 0.2500 1
O O1 6 0.0000 0.2500 0.5000 1
] | 2.882 | 0.136 | 0.5387 | 0.1172 |
MP | Sb2Te3MoC4(OF3)4 | data_[Sb8Te12Mo4C16O16F48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Mo 2.1600 1.4500 0.7750
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [15.6034]
_cell_length_b [8.5857]
_cell_length_c [14.8665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sb2Te3MoC4(OF3)4]
_chemical_formula_sum '[Sb8 Te12 Mo4 C16 O16 F48]'
_cell_volume [1991.6117]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sb Sb0 4 0.0379 0.7500 0.7533 1
Sb Sb1 4 0.1556 0.2500 0.9436 1
Te Te2 8 0.2152 0.5887 0.1884 1
Te Te3 4 0.1287 0.7500 0.0550 1
Mo Mo4 4 0.1869 0.2500 0.5548 1
C C5 8 0.1306 0.0469 0.5140 1
C C6 4 0.0700 0.2500 0.6218 1
C C7 4 0.2016 0.2500 0.4188 1
O O8 8 0.0958 0.5647 0.4912 1
O O9 4 0.0043 0.2500 0.6567 1
O O10 4 0.2087 0.2500 0.3415 1
F F11 8 0.0427 0.0913 0.2133 1
F F12 8 0.0840 0.0890 0.9927 1
F F13 8 0.1202 0.5925 0.7199 1
F F14 8 0.2305 0.0932 0.8939 1
F F15 4 0.0072 0.2500 0.3666 1
F F16 4 0.0845 0.7500 0.8739 1
F F17 4 0.0906 0.2500 0.8347 1
F F18 4 0.2206 0.2500 0.0540 1
] | 2.112 | 0.202 | 0.4673 | 0.1572 |
MP | CsBrO4 | data_[Cs4Br4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [5.8730]
_cell_length_b [5.8730]
_cell_length_c [15.1599]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CsBrO4]
_chemical_formula_sum '[Cs4 Br4 O16]'
_cell_volume [522.8926]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0000 0.0000 0.0000 1
Br Br1 4 0.0000 0.0000 0.5000 1
O O2 16 0.0000 0.2318 0.4383 1
] | 3.045 | 0.027 | 0.5518 | 0.0335 |
MP | P2H12BrN7 | data_[P4H24Br2N14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Br 2.9600 1.1500 0.8825
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.0928]
_cell_length_b [7.5312]
_cell_length_c [11.3210]
_cell_angle_alpha [108.6359]
_cell_angle_beta [104.4629]
_cell_angle_gamma [90.6815]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [P2H12BrN7]
_chemical_formula_sum '[P4 H24 Br2 N14]'
_cell_volume [474.2500]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.2251 0.3109 0.0659 1
P P1 2 0.4038 0.6410 0.2992 1
H H2 2 0.0989 0.7428 0.8783 1
H H3 2 0.1550 0.6665 0.0088 1
H H4 2 0.1800 0.4279 0.3401 1
H H5 2 0.1921 0.1554 0.8478 1
H H6 2 0.2145 0.9110 0.3226 1
H H7 2 0.2246 0.6437 0.4581 1
H H8 2 0.2457 0.0249 0.0965 1
H H9 2 0.2461 0.2620 0.5474 1
H H10 2 0.2481 0.4774 0.6566 1
H H11 2 0.3777 0.3562 0.9091 1
H H12 2 0.4959 0.1685 0.1810 1
H H13 2 0.4999 0.9549 0.3333 1
Br Br14 2 0.1271 0.8376 0.6732 1
N N15 2 0.0528 0.7408 0.9593 1
N N16 2 0.2228 0.5689 0.3644 1
N N17 2 0.2454 0.2831 0.9196 1
N N18 2 0.3201 0.3533 0.6383 1
N N19 2 0.3247 0.1591 0.1379 1
N N20 2 0.3527 0.5158 0.1489 1
N N21 2 0.3726 0.8650 0.3326 1
] | 4.377 | 0.008 | 0.64 | 0.0128 |
MP | Ce2Mo4O15 | data_[Ce4Mo8O30]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ce 1.1200 1.8500 1.0800
Mo 2.1600 1.4500 0.7750
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5071]
_cell_length_b [7.6385]
_cell_length_c [11.7813]
_cell_angle_alpha [90.1874]
_cell_angle_beta [95.9795]
_cell_angle_gamma [95.8319]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce2Mo4O15]
_chemical_formula_sum '[Ce4 Mo8 O30]'
_cell_volume [668.3580]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ce Ce0 2 0.1860 0.8991 0.7693 1
Ce Ce1 2 0.2578 0.4139 0.2242 1
Mo Mo2 2 0.0696 0.2412 0.5230 1
Mo Mo3 2 0.2254 0.4224 0.8712 1
Mo Mo4 2 0.2719 0.9180 0.1264 1
Mo Mo5 2 0.4003 0.6666 0.5268 1
O O6 2 0.0718 0.5838 0.8176 1
O O7 2 0.0872 0.2589 0.3709 1
O O8 2 0.1258 0.0410 0.5935 1
O O9 2 0.1531 0.0931 0.1809 1
O O10 2 0.1559 0.7205 0.4473 1
O O11 2 0.1637 0.2060 0.8121 1
O O12 2 0.2075 0.8857 0.9771 1
O O13 2 0.2078 0.4232 0.5871 1
O O14 2 0.2162 0.4029 0.0214 1
O O15 2 0.2294 0.7095 0.1959 1
O O16 2 0.3482 0.7639 0.6734 1
O O17 2 0.4135 0.4811 0.3966 1
O O18 2 0.4496 0.5004 0.8465 1
O O19 2 0.4611 0.1676 0.5247 1
O O20 2 0.4948 0.0117 0.8503 1
] | 0.056 | 0.022 | 0.0412 | 0.0285 |
MP | Li3SbS4 | data_[Li12Sb4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.2025]
_cell_length_b [9.2496]
_cell_length_c [10.0661]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li3SbS4]
_chemical_formula_sum '[Li12 Sb4 S16]'
_cell_volume [670.6119]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 8 0.2361 0.5483 0.7452 1
Li Li1 4 0.0121 0.7500 0.0958 1
Sb Sb2 4 0.0746 0.7500 0.4935 1
S S3 8 0.2153 0.0529 0.9802 1
S S4 4 0.0183 0.2500 0.2798 1
S S5 4 0.1477 0.2500 0.6807 1
] | 1.533 | 0.077 | 0.3981 | 0.076 |
MP | UTe2PbO8 | data_[U4Te8Pb4O32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
Te 2.1000 1.4000 1.2933
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.9317]
_cell_length_b [7.1009]
_cell_length_c [14.2224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0843]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [UTe2PbO8]
_chemical_formula_sum '[U4 Te8 Pb4 O32]'
_cell_volume [797.8876]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0520 0.6573 0.3089 1
Te Te1 4 0.1916 0.1660 0.4188 1
Te Te2 4 0.3530 0.6870 0.5423 1
Pb Pb3 4 0.4296 0.1306 0.6716 1
O O4 4 0.0715 0.5287 0.8458 1
O O5 4 0.0722 0.1662 0.8182 1
O O6 4 0.1638 0.1511 0.1480 1
O O7 4 0.1688 0.6148 0.4526 1
O O8 4 0.2656 0.6698 0.2615 1
O O9 4 0.2914 0.5483 0.0322 1
O O10 4 0.3929 0.1555 0.3569 1
O O11 4 0.4771 0.1758 0.0439 1
] | 1.973 | 0.0 | 0.4521 | 0.0 |
MP | SrBe2(BO3)2 | data_[Sr4Be8B8O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Be 1.5700 1.0500 0.5900
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.3381]
_cell_length_b [4.5305]
_cell_length_c [11.9381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6724]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [SrBe2(BO3)2]
_chemical_formula_sum '[Sr4 Be8 B8 O24]'
_cell_volume [458.9519]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.2296 0.0273 0.6546 1
Be Be1 4 0.0911 0.5612 0.8072 1
Be Be2 4 0.4220 0.5970 0.5472 1
B B3 4 0.1301 0.0918 0.9239 1
B B4 4 0.4046 0.5616 0.8558 1
O O5 4 0.0592 0.5819 0.3178 1
O O6 4 0.0772 0.1210 0.4201 1
O O7 4 0.2474 0.5112 0.5307 1
O O8 4 0.2484 0.0085 0.2885 1
O O9 4 0.4404 0.6634 0.4138 1
O O10 4 0.4787 0.6278 0.1405 1
] | 5.346 | 0.008 | 0.6899 | 0.0128 |
MP | Sr2LiSiO4F | data_[Sr4Li2Si2O8F2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
Li 0.9800 1.4500 0.9000
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6382]
_cell_length_b [5.4664]
_cell_length_c [6.9974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.2864]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr2LiSiO4F]
_chemical_formula_sum '[Sr4 Li2 Si2 O8 F2]'
_cell_volume [234.9487]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 2 0.1587 0.7500 0.3735 1
Sr Sr1 2 0.3648 0.2500 0.1016 1
Li Li2 2 0.1482 0.7500 0.8808 1
Si Si3 2 0.3453 0.2500 0.6647 1
O O4 4 0.2236 0.0071 0.7113 1
O O5 2 0.3372 0.2500 0.4291 1
O O6 2 0.4042 0.7500 0.1584 1
F F7 2 0.0000 0.0000 0.0000 1
] | 4.791 | 0.015 | 0.6625 | 0.021 |
MP | PrH20S4N5O16 | data_[Pr4H80S16N20O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [8.2729]
_cell_length_b [23.1770]
_cell_length_c [9.4471]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8264]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [PrH20S4N5O16]
_chemical_formula_sum '[Pr4 H80 S16 N20 O64]'
_cell_volume [1714.4857]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.4991 0.4242 0.9982 1
H H1 4 0.0199 0.4361 0.7944 1
H H2 4 0.0401 0.2110 0.8068 1
H H3 4 0.0697 0.1547 0.1574 1
H H4 4 0.1119 0.2245 0.1100 1
H H5 4 0.1328 0.4094 0.1464 1
H H6 4 0.1343 0.2984 0.5281 1
H H7 4 0.1569 0.4768 0.2209 1
H H8 4 0.1666 0.4190 0.3324 1
H H9 4 0.1730 0.2028 0.2915 1
H H10 4 0.3353 0.0822 0.1645 1
H H11 4 0.3366 0.2939 0.2009 1
H H12 4 0.3375 0.9753 0.7744 1
H H13 4 0.3615 0.9080 0.8495 1
H H14 4 0.3866 0.2772 0.3855 1
H H15 4 0.4274 0.3458 0.3288 1
H H16 4 0.4547 0.2394 0.0077 1
H H17 4 0.4602 0.1687 0.0440 1
H H18 4 0.4660 0.1913 0.8748 1
H H19 4 0.4676 0.2894 0.6988 1
H H20 4 0.4776 0.0632 0.7076 1
S S21 4 0.1636 0.0618 0.8698 1
S S22 4 0.2059 0.3238 0.9153 1
S S23 4 0.2919 0.1772 0.5784 1
S S24 4 0.3377 0.4384 0.6274 1
N N25 4 0.0038 0.2998 0.4896 1
N N26 4 0.0812 0.1980 0.1861 1
N N27 4 0.1072 0.4358 0.2256 1
N N28 4 0.3897 0.0654 0.2720 1
N N29 4 0.4218 0.3017 0.3085 1
O O30 4 0.0148 0.0780 0.2223 1
O O31 4 0.0396 0.3209 0.7977 1
O O32 4 0.1474 0.1760 0.6399 1
O O33 4 0.1642 0.0081 0.9568 1
O O34 4 0.2235 0.3782 0.0085 1
O O35 4 0.2280 0.2723 0.0170 1
O O36 4 0.2424 0.4498 0.7368 1
O O37 4 0.2501 0.1081 0.9748 1
O O38 4 0.2517 0.9503 0.2553 1
O O39 4 0.2593 0.3914 0.5217 1
O O40 4 0.2740 0.1227 0.4868 1
O O41 4 0.2771 0.2283 0.4778 1
O O42 4 0.3375 0.4923 0.5410 1
O O43 4 0.3524 0.6739 0.3551 1
O O44 4 0.4594 0.1792 0.6973 1
O O45 4 0.4860 0.4204 0.2801 1
] | 5.299 | 0.005 | 0.6877 | 0.0088 |
MP | Ba6Mn5O16 | data_[Ba24Mn20O64]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [5.8015]
_cell_length_b [13.2986]
_cell_length_c [20.6207]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Ba6Mn5O16]
_chemical_formula_sum '[Ba24 Mn20 O64]'
_cell_volume [1590.9209]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 8 0.0000 0.0872 0.6786 1
Ba Ba1 8 0.0000 0.1207 0.1642 1
Ba Ba2 8 0.0000 0.1443 0.4775 1
Mn Mn3 8 0.0000 0.1229 0.9064 1
Mn Mn4 8 0.0000 0.2496 0.8109 1
Mn Mn5 4 0.0000 0.0000 0.0000 1
O O6 16 0.2165 0.2271 0.8839 1
O O7 16 0.2231 0.0187 0.9312 1
O O8 8 0.0000 0.0896 0.8163 1
O O9 8 0.0000 0.1124 0.3135 1
O O10 8 0.0000 0.1467 0.0003 1
O O11 8 0.2500 0.2383 0.7500 1
] | 1.311 | 0.002 | 0.3664 | 0.0042 |
MP | RbSbWO6 | data_[Rb4Sb4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Sb 2.0500 1.4500 0.8300
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.3035]
_cell_length_b [10.4846]
_cell_length_c [7.4165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [RbSbWO6]
_chemical_formula_sum '[Rb4 Sb4 W4 O24]'
_cell_volume [567.9130]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.2500 0.1421 0.4649 1
Sb Sb1 4 0.0000 0.0000 0.9989 1
W W2 4 0.2500 0.7494 0.2477 1
O O3 8 0.0602 0.8721 0.8076 1
O O4 8 0.0612 0.6269 0.6920 1
O O5 4 0.2500 0.0744 0.0019 1
O O6 4 0.2500 0.6910 0.9994 1
] | 2.774 | 0.001 | 0.5298 | 0.0024 |
MP | Li4V3Fe3(SnO8)2 | data_[Li4V3Fe3Sn2O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
V 1.6300 1.3500 0.7775
Fe 1.8300 1.4000 0.8525
Sn 1.9600 1.4500 0.8300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9873]
_cell_length_b [5.9918]
_cell_length_c [9.8031]
_cell_angle_alpha [90.0702]
_cell_angle_beta [90.1595]
_cell_angle_gamma [119.8237]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li4V3Fe3(SnO8)2]
_chemical_formula_sum '[Li4 V3 Fe3 Sn2 O16]'
_cell_volume [305.1053]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0059 0.0021 0.5058 1
Li Li1 1 0.0074 0.0030 0.0069 1
Li Li2 1 0.3248 0.6633 0.6066 1
Li Li3 1 0.6588 0.3310 0.1043 1
V V4 1 0.1715 0.3428 0.2864 1
V V5 1 0.1736 0.8244 0.2828 1
V V6 1 0.3430 0.1710 0.7801 1
Fe Fe7 1 0.6688 0.8322 0.2856 1
Fe Fe8 1 0.8323 0.1704 0.7871 1
Fe Fe9 1 0.8331 0.6623 0.7871 1
Sn Sn10 1 0.3364 0.6679 0.0080 1
Sn Sn11 1 0.6658 0.3317 0.5083 1
O O12 1 0.0117 0.9942 0.1941 1
O O13 1 0.0157 0.0076 0.6933 1
O O14 1 0.0316 0.5266 0.1585 1
O O15 1 0.1631 0.3235 0.9003 1
O O16 1 0.1643 0.8404 0.8991 1
O O17 1 0.3240 0.1574 0.4009 1
O O18 1 0.3264 0.6790 0.3939 1
O O19 1 0.4767 0.9642 0.1627 1
O O20 1 0.4792 0.5165 0.1624 1
O O21 1 0.5083 0.4751 0.6609 1
O O22 1 0.5096 0.0334 0.6615 1
O O23 1 0.6416 0.3211 0.8927 1
O O24 1 0.6822 0.8414 0.9013 1
O O25 1 0.8421 0.6773 0.4005 1
O O26 1 0.8428 0.1615 0.3998 1
O O27 1 0.9594 0.4790 0.6610 1
] | 1.01 | 0.02 | 0.3167 | 0.0264 |
MP | La6Mn3O14 | data_[La12Mn6O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
La 1.1000 1.9500 1.1720
Mn 1.5500 1.4000 0.6483
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [5.5963]
_cell_length_b [5.5720]
_cell_length_c [21.0974]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [La6Mn3O14]
_chemical_formula_sum '[La12 Mn6 O28]'
_cell_volume [634.6178]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
La La0 2 0.0814 0.0130 0.3168 1
La La1 2 0.2664 0.0209 0.0085 1
La La2 2 0.4289 0.0275 0.6767 1
La La3 2 0.5568 0.4880 0.3191 1
La La4 2 0.7824 0.4924 0.5100 1
La La5 2 0.8954 0.4959 0.6774 1
Mn Mn6 2 0.1478 0.4963 0.9022 1
Mn Mn7 2 0.6546 0.0016 0.9034 1
Mn Mn8 2 0.8524 0.0051 0.0980 1
O O9 2 0.0851 0.2415 0.5975 1
O O10 2 0.0890 0.4579 0.2991 1
O O11 2 0.0989 0.2418 0.1110 1
O O12 2 0.1843 0.4440 0.9917 1
O O13 2 0.3929 0.2484 0.9002 1
O O14 2 0.4096 0.2522 0.4181 1
O O15 2 0.4889 0.0459 0.2929 1
O O16 2 0.5341 0.4346 0.7143 1
O O17 2 0.6018 0.2358 0.5858 1
O O18 2 0.6064 0.2397 0.0972 1
O O19 2 0.8006 0.0460 0.0036 1
O O20 2 0.8855 0.2482 0.8816 1
O O21 2 0.9011 0.2533 0.3998 1
O O22 2 0.9201 0.0278 0.7002 1
] | 0.148 | 0.215 | 0.0866 | 0.1645 |
MP | Ga6CuSb7(TeCl3)8 | data_[Ga6Cu1Sb7Te8Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ga 1.8100 1.3000 0.7600
Cu 1.9000 1.3500 0.8200
Sb 2.0500 1.4500 0.8300
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.9571]
_cell_length_b [12.3570]
_cell_length_c [12.7483]
_cell_angle_alpha [112.4156]
_cell_angle_beta [111.7000]
_cell_angle_gamma [99.8705]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ga6CuSb7(TeCl3)8]
_chemical_formula_sum '[Ga6 Cu1 Sb7 Te8 Cl24]'
_cell_volume [1507.0739]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ga Ga0 2 0.0240 0.7163 0.3011 1
Ga Ga1 2 0.0805 0.7859 0.8893 1
Ga Ga2 2 0.3848 0.1696 0.7439 1
Cu Cu3 1 0.0000 0.0000 0.5000 1
Sb Sb4 2 0.2942 0.2002 0.1370 1
Sb Sb5 2 0.3539 0.7736 0.5967 1
Sb Sb6 2 0.3573 0.5383 0.7555 1
Sb Sb7 1 0.5000 0.5000 0.5000 1
Te Te8 2 0.2441 0.5057 0.4954 1
Te Te9 2 0.3938 0.2147 0.3874 1
Te Te10 2 0.3962 0.4692 0.2274 1
Te Te11 2 0.4636 0.8104 0.8622 1
Cl Cl12 2 0.0242 0.1080 0.1857 1
Cl Cl13 2 0.0280 0.7040 0.4696 1
Cl Cl14 2 0.0412 0.3223 0.0650 1
Cl Cl15 2 0.0574 0.9224 0.3544 1
Cl Cl16 2 0.1226 0.6594 0.7426 1
Cl Cl17 2 0.1570 0.4043 0.8754 1
Cl Cl18 2 0.1986 0.6882 0.2912 1
Cl Cl19 2 0.2596 0.2338 0.6204 1
Cl Cl20 2 0.2702 0.9161 0.0628 1
Cl Cl21 2 0.2733 0.0410 0.7806 1
Cl Cl22 2 0.4768 0.6575 0.0723 1
Cl Cl23 2 0.4810 0.0735 0.6419 1
] | 1.144 | 0.003 | 0.3399 | 0.0058 |
MP | HoBO3 | data_[Ho12B12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ho 1.2300 1.7500 1.0410
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [11.4028]
_cell_length_b [6.5754]
_cell_length_c [8.8442]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HoBO3]
_chemical_formula_sum '[Ho12 B12 O36]'
_cell_volume [663.1202]
_cell_formula_units_Z [12]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ho Ho0 8 0.1712 0.0000 0.0000 1
Ho Ho1 4 0.0000 0.5000 0.0000 1
B B2 8 0.1203 0.2865 0.2500 1
B B3 4 0.0000 0.0757 0.7500 1
O O4 16 0.1748 0.3416 0.1072 1
O O5 8 0.0000 0.1840 0.6056 1
O O6 8 0.1090 0.0571 0.2500 1
O O7 4 0.0000 0.3834 0.2500 1
] | 5.436 | 0.0 | 0.6941 | 0.0 |
MP | Li6CrFe3(PO4)6 | data_[Li6Cr1Fe3P6O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Cr 1.6600 1.4000 0.9400
Fe 1.8300 1.4000 0.8525
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [8.5721]
_cell_length_b [8.6210]
_cell_length_c [8.6225]
_cell_angle_alpha [61.3671]
_cell_angle_beta [61.3879]
_cell_angle_gamma [61.4040]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li6CrFe3(PO4)6]
_chemical_formula_sum '[Li6 Cr1 Fe3 P6 O24]'
_cell_volume [464.6011]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0252 0.0069 0.9974 1
Li Li1 1 0.2499 0.8431 0.6525 1
Li Li2 1 0.4757 0.5031 0.4938 1
Li Li3 1 0.6549 0.2516 0.8411 1
Li Li4 1 0.7502 0.1532 0.3470 1
Li Li5 1 0.8407 0.6549 0.2495 1
Cr Cr6 1 0.8561 0.8545 0.8545 1
Fe Fe7 1 0.1463 0.1446 0.1371 1
Fe Fe8 1 0.3530 0.3630 0.3545 1
Fe Fe9 1 0.6470 0.6479 0.6487 1
P P10 1 0.0485 0.7510 0.4527 1
P P11 1 0.2493 0.5416 0.9576 1
P P12 1 0.4535 0.0494 0.7481 1
P P13 1 0.5440 0.9618 0.2501 1
P P14 1 0.7496 0.4556 0.0463 1
P P15 1 0.9554 0.2484 0.5376 1
O O16 1 0.0191 0.8032 0.6153 1
O O17 1 0.0448 0.9229 0.2711 1
O O18 1 0.0876 0.7349 0.9350 1
O O19 1 0.1269 0.2913 0.4961 1
O O20 1 0.1968 0.3806 0.9905 1
O O21 1 0.2389 0.5931 0.4299 1
O O22 1 0.2639 0.0677 0.9079 1
O O23 1 0.3010 0.5099 0.1188 1
O O24 1 0.3724 0.0036 0.2073 1
O O25 1 0.4103 0.5668 0.7640 1
O O26 1 0.4523 0.2317 0.5772 1
O O27 1 0.4864 0.8864 0.6932 1
O O28 1 0.5299 0.1204 0.2964 1
O O29 1 0.5660 0.7684 0.4107 1
O O30 1 0.5927 0.4312 0.2401 1
O O31 1 0.6155 0.0161 0.8048 1
O O32 1 0.6912 0.4884 0.8871 1
O O33 1 0.7337 0.9341 0.0856 1
O O34 1 0.7653 0.4115 0.5684 1
O O35 1 0.8050 0.6155 0.0161 1
O O36 1 0.8870 0.6903 0.4899 1
O O37 1 0.9077 0.2625 0.0673 1
O O38 1 0.9366 0.0865 0.7304 1
O O39 1 0.9699 0.2015 0.3794 1
] | 2.389 | 0.048 | 0.4951 | 0.0526 |
MP | Rb2V2Cu(PO6)2 | data_[Rb4V4Cu2P4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.0666]
_cell_length_b [11.6370]
_cell_length_c [9.6425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.8799]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Rb2V2Cu(PO6)2]
_chemical_formula_sum '[Rb4 V4 Cu2 P4 O24]'
_cell_volume [567.2230]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 4 0.4409 0.6353 0.1057 1
V V1 4 0.0545 0.1147 0.7496 1
Cu Cu2 2 0.5000 0.0000 0.0000 1
P P3 4 0.0111 0.1373 0.0826 1
O O4 4 0.0676 0.7354 0.3203 1
O O5 4 0.0690 0.6718 0.5701 1
O O6 4 0.1013 0.5281 0.8648 1
O O7 4 0.1642 0.5304 0.3812 1
O O8 4 0.3083 0.1102 0.1060 1
O O9 4 0.3685 0.1263 0.7149 1
] | 0.947 | 0.004 | 0.3051 | 0.0073 |
MP | UN2O7 | data_[U4N8O28]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [5.1395]
_cell_length_b [10.9941]
_cell_length_c [12.8260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [UN2O7]
_chemical_formula_sum '[U4 N8 O28]'
_cell_volume [724.7210]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
N N1 8 0.1011 0.4377 0.9085 1
O O2 8 0.0001 0.1410 0.9298 1
O O3 8 0.1351 0.4257 0.6128 1
O O4 8 0.2279 0.1014 0.3475 1
O O5 4 0.0000 0.3672 0.2500 1
] | 0.702 | 0.479 | 0.2547 | 0.2875 |
MP | Cs2CrO4 | data_[Cs8Cr4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5826]
_cell_length_b [6.4297]
_cell_length_c [11.4524]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Cs2CrO4]
_chemical_formula_sum '[Cs8 Cr4 O16]'
_cell_volume [631.9875]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 4 0.0116 0.2500 0.8044 1
Cs Cs1 4 0.1707 0.7500 0.5866 1
Cr Cr2 4 0.2336 0.7500 0.9199 1
O O3 8 0.1984 0.0369 0.3537 1
O O4 4 0.0397 0.7500 0.9154 1
O O5 4 0.2064 0.2500 0.5592 1
] | 3.246 | 0.0 | 0.567 | 0.0 |
MP | Sr2B5HO10 | data_[Sr8B20H4O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
B 2.0400 0.8500 0.4100
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5596]
_cell_length_b [8.5270]
_cell_length_c [14.3711]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.4346]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Sr2B5HO10]
_chemical_formula_sum '[Sr8 B20 H4 O40]'
_cell_volume [801.4313]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0464 0.0001 0.7724 1
Sr Sr1 4 0.4787 0.1581 0.3905 1
B B2 4 0.0410 0.2033 0.4385 1
B B3 4 0.1834 0.6832 0.9331 1
B B4 4 0.1958 0.2255 0.6069 1
B B5 4 0.4271 0.0544 0.1797 1
B B6 4 0.4650 0.6597 0.8149 1
H H7 4 0.4086 0.5090 0.4361 1
O O8 4 0.0237 0.7007 0.8671 1
O O9 4 0.0691 0.2114 0.3471 1
O O10 4 0.1582 0.7044 0.0285 1
O O11 4 0.2037 0.1885 0.5052 1
O O12 4 0.2455 0.1111 0.1252 1
O O13 4 0.3193 0.1142 0.6649 1
O O14 4 0.3554 0.5453 0.7545 1
O O15 4 0.3766 0.6466 0.9127 1
O O16 4 0.4388 0.0467 0.8797 1
O O17 4 0.4398 0.6815 0.2789 1
] | 4.771 | 0.0 | 0.6614 | 0.0 |
MP | LiSbP2O7 | data_[Li8Sb8P16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Sb 2.0500 1.4500 0.8300
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [8.3000]
_cell_length_b [17.2230]
_cell_length_c [8.3831]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [LiSbP2O7]
_chemical_formula_sum '[Li8 Sb8 P16 O56]'
_cell_volume [1198.3776]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 4 0.1828 0.7439 0.6297 1
Li Li1 4 0.2000 0.7531 0.0745 1
Sb Sb2 4 0.0128 0.3880 0.7667 1
Sb Sb3 4 0.0142 0.1176 0.2653 1
P P4 4 0.0838 0.8187 0.3713 1
P P5 4 0.0922 0.3083 0.3598 1
P P6 4 0.0930 0.5757 0.6647 1
P P7 4 0.1212 0.0808 0.6581 1
O O8 4 0.0019 0.9834 0.1407 1
O O9 4 0.0035 0.2992 0.5167 1
O O10 4 0.0164 0.5712 0.4999 1
O O11 4 0.0443 0.3895 0.2796 1
O O12 4 0.0474 0.2441 0.2352 1
O O13 4 0.0492 0.7319 0.3949 1
O O14 4 0.0768 0.1377 0.8112 1
O O15 4 0.1245 0.8522 0.5392 1
O O16 4 0.1331 0.1366 0.5124 1
O O17 4 0.1377 0.4975 0.7343 1
O O18 4 0.2100 0.5520 0.2075 1
O O19 4 0.2162 0.8317 0.2476 1
O O20 4 0.2249 0.8117 0.8765 1
O O21 4 0.2384 0.6329 0.6701 1
] | 3.641 | 0.069 | 0.5948 | 0.0698 |
MP | Co(PO3)2 | data_[Co8P16O48]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.9310]
_cell_length_b [8.3745]
_cell_length_c [10.0977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.5466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co(PO3)2]
_chemical_formula_sum '[Co8 P16 O48]'
_cell_volume [886.2597]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0000 0.4505 0.7500 1
Co Co1 4 0.2500 0.2500 0.0000 1
P P2 8 0.0094 0.2384 0.4772 1
P P3 8 0.1945 0.9919 0.1957 1
O O4 8 0.0359 0.6216 0.9075 1
O O5 8 0.0488 0.2620 0.9186 1
O O6 8 0.0775 0.1129 0.1534 1
O O7 8 0.1398 0.1413 0.5645 1
O O8 8 0.2026 0.4212 0.8242 1
O O9 8 0.2288 0.0775 0.8453 1
] | 2.602 | 0.071 | 0.5148 | 0.0714 |
MP | Y(BO2)3 | data_[Y4B12O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Y 1.2200 1.8000 1.0400
B 2.0400 0.8500 0.4100
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pca2_1]
_cell_length_a [18.3992]
_cell_length_b [4.4445]
_cell_length_c [4.2695]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [Y(BO2)3]
_chemical_formula_sum '[Y4 B12 O24]'
_cell_volume [349.1423]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Y Y0 4 0.1653 0.1786 0.1009 1
B B1 4 0.0013 0.8251 0.1970 1
B B2 4 0.0737 0.6705 0.6691 1
B B3 4 0.2126 0.6452 0.6260 1
O O4 4 0.0160 0.8660 0.8392 1
O O5 4 0.0627 0.3557 0.7552 1
O O6 4 0.0686 0.7310 0.3343 1
O O7 4 0.1458 0.7646 0.7754 1
O O8 4 0.2096 0.3182 0.6178 1
O O9 4 0.2233 0.7595 0.3066 1
] | 5.296 | 0.029 | 0.6876 | 0.0354 |
MP | Pr3CuSnS7 | data_[Pr6Cu2Sn2S14]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Cu 1.9000 1.3500 0.8200
Sn 1.9600 1.4500 0.8300
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [P6_3]
_cell_length_a [10.2276]
_cell_length_b [10.2276]
_cell_length_c [6.1417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [173]
_chemical_formula_structural [Pr3CuSnS7]
_chemical_formula_sum '[Pr6 Cu2 Sn2 S14]'
_cell_volume [556.3815]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 6 0.1393 0.7819 0.7648 1
Cu Cu1 2 0.0000 0.0000 0.2105 1
Sn Sn2 2 0.3333 0.6667 0.3366 1
S S3 6 0.0883 0.5175 0.5067 1
S S4 6 0.1011 0.8475 0.2252 1
S S5 2 0.3333 0.6667 0.9489 1
] | 1.778 | 0.0 | 0.4295 | 0.0 |
MP | SrS3 | data_[Sr4S12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Sr 0.9500 2.0000 1.3200
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Aea2]
_cell_length_a [7.0090]
_cell_length_b [8.0834]
_cell_length_c [7.2794]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [41]
_chemical_formula_structural [SrS3]
_chemical_formula_sum '[Sr4 S12]'
_cell_volume [412.4282]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Sr Sr0 4 0.0000 0.0000 0.9974 1
S S1 8 0.1424 0.1645 0.6398 1
S S2 4 0.0000 0.0000 0.4668 1
] | 1.093 | 0.033 | 0.3313 | 0.0392 |
MP | Co2C2O7 | data_[Co12C12O42]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Co 1.8800 1.3500 0.7683
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.5798]
_cell_length_b [8.3328]
_cell_length_c [8.2290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6716]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Co2C2O7]
_chemical_formula_sum '[Co12 C12 O42]'
_cell_volume [998.6542]
_cell_formula_units_Z [6]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Co Co0 4 0.0003 0.0012 0.7162 1
Co Co1 4 0.1623 0.5023 0.1706 1
Co Co2 4 0.1672 0.4968 0.7373 1
C C3 4 0.0034 0.3368 0.2684 1
C C4 4 0.1670 0.8324 0.2699 1
C C5 4 0.1710 0.8307 0.7320 1
O O6 4 0.0388 0.2068 0.2136 1
O O7 4 0.0488 0.4696 0.2686 1
O O8 4 0.0789 0.3362 0.6770 1
O O9 4 0.0839 0.8477 0.2103 1
O O10 4 0.1221 0.9467 0.7848 1
O O11 4 0.1315 0.7043 0.6652 1
O O12 4 0.1683 0.5014 0.9565 1
O O13 4 0.2077 0.6953 0.2671 1
O O14 4 0.2118 0.9544 0.3320 1
O O15 4 0.2411 0.3350 0.2549 1
O O16 2 0.0000 0.0040 0.5000 1
] | 0.728 | 0.098 | 0.2605 | 0.0914 |
MP | K2NaErCl6 | data_[K8Na4Er4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Na 0.9300 1.8000 1.1600
Er 1.2400 1.7500 1.0300
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6784]
_cell_length_b [10.6784]
_cell_length_c [10.6784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [K2NaErCl6]
_chemical_formula_sum '[K8 Na4 Er4 Cl24]'
_cell_volume [1217.6548]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 8 0.2500 0.2500 0.2500 1
Na Na1 4 0.0000 0.0000 0.5000 1
Er Er2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2439 1
] | 4.966 | 0.023 | 0.6714 | 0.0295 |
MP | Ag2TeO3 | data_[Ag8Te4O12]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ag 1.9300 1.6000 1.0867
Te 2.1000 1.4000 1.2933
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [4.9753]
_cell_length_b [10.7734]
_cell_length_c [7.2845]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3640]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ag2TeO3]
_chemical_formula_sum '[Ag8 Te4 O12]'
_cell_volume [390.3455]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ag Ag0 4 0.2481 0.2389 0.1339 1
Ag Ag1 4 0.2515 0.5735 0.1128 1
Te Te2 4 0.2551 0.6017 0.6340 1
O O3 4 0.2188 0.7431 0.7916 1
O O4 4 0.2478 0.0219 0.3218 1
O O5 4 0.3608 0.1137 0.8800 1
] | 1.627 | 0.049 | 0.4106 | 0.0535 |
MP | PaBr3O | data_[Pa4Br12O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pa 1.5000 1.8000 1.0400
Br 2.9600 1.1500 0.8825
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.1152]
_cell_length_b [4.0365]
_cell_length_c [10.0422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.8590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PaBr3O]
_chemical_formula_sum '[Pa4 Br12 O4]'
_cell_volume [660.7859]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pa Pa0 4 0.1964 0.0000 0.3235 1
Br Br1 4 0.0546 0.0000 0.3459 1
Br Br2 4 0.1208 0.5000 0.0858 1
Br Br3 4 0.1743 0.5000 0.7384 1
O O4 4 0.2286 0.5000 0.4190 1
] | 1.749 | 0.0 | 0.426 | 0.0 |
MP | BaYBr5 | data_[Ba4Y4Br20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
Y 1.2200 1.8000 1.0400
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4849]
_cell_length_b [12.1875]
_cell_length_c [11.3376]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.3094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [BaYBr5]
_chemical_formula_sum '[Ba4 Y4 Br20]'
_cell_volume [1082.5556]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 4 0.4844 0.6542 0.6842 1
Y Y1 4 0.1027 0.5016 0.7339 1
Br Br2 4 0.0600 0.6470 0.5056 1
Br Br3 4 0.1880 0.1101 0.4725 1
Br Br4 4 0.2365 0.0293 0.8505 1
Br Br5 4 0.3101 0.6843 0.8790 1
Br Br6 4 0.3856 0.0882 0.2410 1
] | 3.873 | 0.062 | 0.6098 | 0.0643 |
MP | K6Cr2O9 | data_[K12Cr4O18]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Cr 1.6600 1.4000 0.9400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.5476]
_cell_length_b [8.5681]
_cell_length_c [7.8696]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1877]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [K6Cr2O9]
_chemical_formula_sum '[K12 Cr4 O18]'
_cell_volume [643.6359]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2482 0.2452 0.2204 1
K K1 4 0.2517 0.2531 0.7338 1
K K2 2 0.0003 0.5000 0.0174 1
K K3 2 0.4959 0.5000 0.4645 1
Cr Cr4 2 0.0111 0.5000 0.4908 1
Cr Cr5 2 0.4702 0.5000 0.0140 1
O O6 4 0.4955 0.3321 0.1271 1
O O7 4 0.4998 0.1713 0.6080 1
O O8 2 0.0926 0.0000 0.8408 1
O O9 2 0.1759 0.5000 0.3977 1
O O10 2 0.2319 0.0000 0.9257 1
O O11 2 0.2972 0.5000 0.9404 1
O O12 2 0.3700 0.0000 0.3476 1
] | 0.523 | 0.338 | 0.2112 | 0.2269 |
MP | KTaWO6 | data_[K4Ta4W4O24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Ta 1.5000 1.4500 0.8200
W 2.3600 1.3500 0.7667
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ima2]
_cell_length_a [7.5036]
_cell_length_b [10.5507]
_cell_length_c [7.4461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [KTaWO6]
_chemical_formula_sum '[K4 Ta4 W4 O24]'
_cell_volume [589.4991]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.2500 0.7324 0.7819 1
Ta Ta1 4 0.0000 0.0000 0.9985 1
W W2 4 0.2500 0.2497 0.2476 1
O O3 8 0.0664 0.1282 0.8140 1
O O4 8 0.0675 0.1273 0.1861 1
O O5 4 0.2500 0.1935 0.5000 1
O O6 4 0.2500 0.5637 0.5017 1
] | 3.259 | 0.0 | 0.568 | 0.0 |
MP | Li10CoNi9O20 | data_[Li10Co1Ni9O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [2.9107]
_cell_length_b [11.0345]
_cell_length_c [11.6117]
_cell_angle_alpha [113.7557]
_cell_angle_beta [90.4517]
_cell_angle_gamma [97.4769]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Li10CoNi9O20]
_chemical_formula_sum '[Li10 Co1 Ni9 O20]'
_cell_volume [337.6960]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Li Li0 1 0.0110 0.9987 0.7499 1
Li Li1 1 0.2006 0.4012 0.1477 1
Li Li2 1 0.2084 0.4009 0.6507 1
Li Li3 1 0.3939 0.8008 0.0493 1
Li Li4 1 0.4051 0.8004 0.5495 1
Li Li5 1 0.5860 0.1991 0.4514 1
Li Li6 1 0.5990 0.1992 0.9494 1
Li Li7 1 0.7890 0.6001 0.3510 1
Li Li8 1 0.8001 0.6000 0.8519 1
Li Li9 1 0.9956 0.0003 0.2489 1
Co Co10 1 0.6223 0.1997 0.7004 1
Ni Ni11 1 0.1733 0.3987 0.4004 1
Ni Ni12 1 0.1995 0.4006 0.8985 1
Ni Ni13 1 0.3933 0.8006 0.3004 1
Ni Ni14 1 0.4306 0.7998 0.7998 1
Ni Ni15 1 0.5691 0.2006 0.1997 1
Ni Ni16 1 0.7974 0.6010 0.0995 1
Ni Ni17 1 0.8242 0.5998 0.5999 1
Ni Ni18 1 0.9922 0.9993 0.5020 1
Ni Ni19 1 0.9998 0.0007 0.9996 1
O O20 1 0.0322 0.2081 0.3219 1
O O21 1 0.1094 0.1919 0.0765 1
O O22 1 0.1192 0.1929 0.5862 1
O O23 1 0.1333 0.2067 0.8146 1
O O24 1 0.2474 0.5936 0.9791 1
O O25 1 0.2671 0.5902 0.4774 1
O O26 1 0.3481 0.6093 0.2204 1
O O27 1 0.3772 0.6090 0.7215 1
O O28 1 0.4376 0.9926 0.3813 1
O O29 1 0.4679 0.0097 0.1222 1
O O30 1 0.5342 0.9918 0.8770 1
O O31 1 0.5460 0.0078 0.6223 1
O O32 1 0.6251 0.3904 0.2788 1
O O33 1 0.6612 0.4087 0.0200 1
O O34 1 0.7269 0.4076 0.5227 1
O O35 1 0.7384 0.3915 0.7780 1
O O36 1 0.8521 0.8069 0.4208 1
O O37 1 0.8871 0.8095 0.9227 1
O O38 1 0.9343 0.7926 0.1789 1
O O39 1 0.9676 0.7907 0.6783 1
] | 0.45 | 0.007 | 0.1912 | 0.0115 |
MP | Zn2Ni11O13 | data_[Zn4Ni22O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zn 1.6500 1.3500 0.8800
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.0003]
_cell_length_b [4.2395]
_cell_length_c [39.0058]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Zn2Ni11O13]
_chemical_formula_sum '[Zn4 Ni22 O26]'
_cell_volume [496.1545]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zn Zn0 4 0.0000 0.0000 0.3461 1
Ni Ni1 4 0.0000 0.0000 0.0384 1
Ni Ni2 4 0.0000 0.0000 0.1152 1
Ni Ni3 4 0.0000 0.0000 0.1925 1
Ni Ni4 4 0.0000 0.0000 0.2688 1
Ni Ni5 4 0.0000 0.0000 0.4235 1
Ni Ni6 2 0.0000 0.0000 0.5000 1
O O7 4 0.0000 0.5000 0.0382 1
O O8 4 0.0000 0.5000 0.1144 1
O O9 4 0.0000 0.5000 0.1933 1
O O10 4 0.0000 0.5000 0.2694 1
O O11 4 0.0000 0.5000 0.3462 1
O O12 4 0.0000 0.5000 0.4231 1
O O13 2 0.0000 0.5000 0.5000 1
] | 1.963 | 0.055 | 0.451 | 0.0585 |
MP | PrSO | data_[Pr4S4O4]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.5626]
_cell_length_b [6.0456]
_cell_length_c [5.8667]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0888]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrSO]
_chemical_formula_sum '[Pr4 S4 O4]'
_cell_volume [226.7149]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.3249 0.5038 0.2110 1
S S1 4 0.0921 0.0648 0.1552 1
O O2 4 0.4949 0.7483 0.0058 1
] | 1.917 | 0.1 | 0.4458 | 0.0929 |
MP | TeP2H16N2O13 | data_[Te2P4H32N4O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Te 2.1000 1.4000 1.2933
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.5717]
_cell_length_b [8.6571]
_cell_length_c [11.9057]
_cell_angle_alpha [104.0557]
_cell_angle_beta [90.6514]
_cell_angle_gamma [114.7081]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TeP2H16N2O13]
_chemical_formula_sum '[Te2 P4 H32 N4 O26]'
_cell_volume [682.0717]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Te Te0 2 0.1812 0.7841 0.1668 1
P P1 2 0.0407 0.2977 0.4066 1
P P2 2 0.2798 0.5839 0.6108 1
H H3 2 0.0566 0.0114 0.2578 1
H H4 2 0.0806 0.6566 0.9533 1
H H5 2 0.1232 0.4527 0.7923 1
H H6 2 0.1737 0.1217 0.8884 1
H H7 2 0.1763 0.7931 0.3827 1
H H8 2 0.2413 0.0348 0.5627 1
H H9 2 0.2567 0.3448 0.2198 1
H H10 2 0.2570 0.0181 0.9675 1
H H11 2 0.2784 0.2235 0.0301 1
H H12 2 0.3104 0.2563 0.6224 1
H H13 2 0.3401 0.5721 0.1416 1
H H14 2 0.4032 0.1880 0.5007 1
H H15 2 0.4188 0.1967 0.9271 1
H H16 2 0.4449 0.0883 0.2550 1
H H17 2 0.4777 0.1723 0.6269 1
H H18 2 0.4846 0.4434 0.2175 1
N N19 2 0.2797 0.1373 0.9526 1
N N20 2 0.3556 0.1625 0.5791 1
O O21 2 0.0057 0.1215 0.7764 1
O O22 2 0.0304 0.4522 0.8515 1
O O23 2 0.0645 0.8146 0.5156 1
O O24 2 0.0748 0.5965 0.6283 1
O O25 2 0.0987 0.2158 0.2956 1
O O26 2 0.1044 0.7739 0.0071 1
O O27 2 0.2417 0.4640 0.4770 1
O O28 2 0.2754 0.8056 0.3271 1
O O29 2 0.2935 0.4787 0.6925 1
O O30 2 0.3552 0.6770 0.1108 1
O O31 2 0.3558 0.4092 0.1730 1
O O32 2 0.3894 0.0133 0.1727 1
O O33 2 0.4460 0.7587 0.6165 1
] | 3.829 | 0.045 | 0.607 | 0.0501 |
MP | NaH5S2O9 | data_[Na4H20S8O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
H 2.2000 0.2500 0.0000
S 2.5800 1.0000 0.8800
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.5021]
_cell_length_b [14.0332]
_cell_length_c [9.4067]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5073]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaH5S2O9]
_chemical_formula_sum '[Na4 H20 S8 O36]'
_cell_volume [962.9264]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2143 0.0780 0.3042 1
H H1 4 0.1298 0.6507 0.7531 1
H H2 4 0.1990 0.5846 0.2145 1
H H3 4 0.3127 0.2463 0.4996 1
H H4 4 0.4377 0.1088 0.7539 1
H H5 4 0.4459 0.6693 0.0365 1
S S6 4 0.0185 0.2044 0.9546 1
S S7 4 0.3130 0.5260 0.1533 1
O O8 4 0.0031 0.6391 0.6922 1
O O9 4 0.0920 0.1399 0.0770 1
O O10 4 0.1908 0.2296 0.4343 1
O O11 4 0.2038 0.5135 0.9997 1
O O12 4 0.3669 0.6503 0.8277 1
O O13 4 0.4199 0.0143 0.9816 1
O O14 4 0.4350 0.7170 0.9505 1
O O15 4 0.4716 0.6625 0.7207 1
O O16 4 0.4751 0.5939 0.1619 1
] | 0.153 | 0.545 | 0.0888 | 0.3129 |
MP | K2Bi8Se13 | data_[K4Bi16Se26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Bi 2.0200 1.6000 1.0350
Se 2.5500 1.1500 1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [27.6988]
_cell_length_b [4.2185]
_cell_length_c [12.3887]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3601]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K2Bi8Se13]
_chemical_formula_sum '[K4 Bi16 Se26]'
_cell_volume [1446.3730]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 4 0.0890 0.5000 0.0526 1
Bi Bi1 4 0.0595 0.5000 0.3820 1
Bi Bi2 4 0.0764 0.0000 0.7039 1
Bi Bi3 4 0.1898 0.0000 0.4544 1
Bi Bi4 4 0.2166 0.5000 0.8700 1
Se Se5 4 0.0202 0.5000 0.7978 1
Se Se6 4 0.1108 0.0000 0.2758 1
Se Se7 4 0.1303 0.5000 0.5693 1
Se Se8 4 0.1395 0.0000 0.8822 1
Se Se9 4 0.2086 0.5000 0.0894 1
Se Se10 4 0.2433 0.5000 0.3582 1
Se Se11 2 0.0000 0.0000 0.5000 1
] | 0.836 | 0.0 | 0.2834 | 0.0 |
MP | Ti2FeO5 | data_[Ti8Fe4O20]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ti 1.5400 1.4000 0.8517
Fe 1.8300 1.4000 0.8525
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7578]
_cell_length_b [9.9227]
_cell_length_c [10.2403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti2FeO5]
_chemical_formula_sum '[Ti8 Fe4 O20]'
_cell_volume [381.8404]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ti Ti0 8 0.0000 0.3672 0.5670 1
Fe Fe1 4 0.0000 0.3074 0.2500 1
O O2 8 0.0000 0.1859 0.0588 1
O O3 8 0.0000 0.4549 0.1116 1
O O4 4 0.0000 0.2950 0.7500 1
] | 1.519 | 0.001 | 0.3962 | 0.0024 |
MP | CaVSi4(H2O5)3 | data_[Ca4V4Si16H24O60]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
V 1.6300 1.3500 0.7775
Si 1.9000 1.1000 0.5400
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.2967]
_cell_length_b [10.4272]
_cell_length_c [9.0037]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaVSi4(H2O5)3]
_chemical_formula_sum '[Ca4 V4 Si16 H24 O60]'
_cell_volume [1342.2179]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 4 0.0000 0.2468 0.7405 1
V V1 4 0.0000 0.0463 0.0728 1
Si Si2 8 0.2048 0.1007 0.6090 1
Si Si3 8 0.2050 0.1524 0.9526 1
H H4 8 0.0736 0.4886 0.7589 1
H H5 8 0.1639 0.4142 0.7031 1
H H6 4 0.0000 0.3421 0.1737 1
H H7 4 0.0000 0.3557 0.3827 1
O O8 8 0.0903 0.1456 0.9631 1
O O9 8 0.0909 0.0872 0.5964 1
O O10 8 0.1115 0.4047 0.7724 1
O O11 8 0.2347 0.1299 0.7799 1
O O12 8 0.2471 0.2149 0.5072 1
O O13 8 0.2490 0.0378 0.0578 1
O O14 4 0.0000 0.1092 0.2359 1
O O15 4 0.0000 0.3298 0.5062 1
O O16 4 0.0000 0.4048 0.2533 1
] | 0.696 | 0.12 | 0.2534 | 0.1067 |
MP | U(C2O5)2 | data_[U4C16O40]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
U 1.3800 1.7500 0.9913
C 2.5500 0.7000 0.3000
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Ccce]
_cell_length_a [9.4106]
_cell_length_b [9.4421]
_cell_length_c [10.5237]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [68]
_chemical_formula_structural [U(C2O5)2]
_chemical_formula_sum '[U4 C16 O40]'
_cell_volume [935.0948]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
U U0 4 0.0000 0.0000 0.0000 1
C C1 16 0.1963 0.0742 0.7036 1
O O2 16 0.0981 0.1103 0.7715 1
O O3 16 0.2435 0.0925 0.1027 1
O O4 8 0.0000 0.1883 0.0000 1
] | 0.259 | 0.371 | 0.1304 | 0.242 |
MP | NaTmO2 | data_[Na3Tm3O6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Tm 1.2500 1.7500 1.0950
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.3650]
_cell_length_b [3.3650]
_cell_length_c [16.6788]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [NaTmO2]
_chemical_formula_sum '[Na3 Tm3 O6]'
_cell_volume [163.5548]
_cell_formula_units_Z [3]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 3 -0.0000 -0.0000 0.5000 1
Tm Tm1 3 0.0000 0.0000 0.0000 1
O O2 6 0.0000 0.0000 0.2638 1
] | 4.076 | 0.004 | 0.6224 | 0.0073 |
MP | Rb6AlSb3 | data_[Rb12Al2Sb6]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
Al 1.6100 1.2500 0.6750
Sb 2.0500 1.4500 0.8300
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.9125]
_cell_length_b [6.3323]
_cell_length_c [12.5416]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8416]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Rb6AlSb3]
_chemical_formula_sum '[Rb12 Al2 Sb6]'
_cell_volume [851.1696]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 2 0.0843 0.7500 0.3691 1
Rb Rb1 2 0.1234 0.7500 0.6781 1
Rb Rb2 2 0.1353 0.7500 0.0228 1
Rb Rb3 2 0.2603 0.2500 0.2243 1
Rb Rb4 2 0.4384 0.7500 0.5396 1
Rb Rb5 2 0.4579 0.7500 0.9219 1
Al Al6 2 0.3210 0.2500 0.7205 1
Sb Sb7 2 0.1787 0.2500 0.8756 1
Sb Sb8 2 0.2135 0.2500 0.5117 1
Sb Sb9 2 0.4331 0.7500 0.2262 1
] | 0.283 | 0.0 | 0.1389 | 0.0 |
MP | Ba3La2Cl12 | data_[Ba6La4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ba 0.8900 2.1500 1.4900
La 1.1000 1.9500 1.1720
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.3187]
_cell_length_b [10.0992]
_cell_length_c [13.2720]
_cell_angle_alpha [111.5376]
_cell_angle_beta [106.0560]
_cell_angle_gamma [94.2030]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba3La2Cl12]
_chemical_formula_sum '[Ba6 La4 Cl24]'
_cell_volume [1094.9507]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ba Ba0 2 0.0055 0.9003 0.2072 1
Ba Ba1 2 0.3823 0.7577 0.9705 1
Ba Ba2 2 0.4118 0.8629 0.6326 1
La La3 2 0.2096 0.4328 0.2039 1
La La4 2 0.2099 0.2970 0.5766 1
Cl Cl5 2 0.0336 0.7980 0.9470 1
Cl Cl6 2 0.0553 0.6507 0.2985 1
Cl Cl7 2 0.0665 0.8809 0.5816 1
Cl Cl8 2 0.2011 0.3176 0.3659 1
Cl Cl9 2 0.2331 0.4690 0.0136 1
Cl Cl10 2 0.2369 0.5950 0.6816 1
Cl Cl11 2 0.3005 0.2487 0.7699 1
Cl Cl12 2 0.3024 0.0356 0.4652 1
Cl Cl13 2 0.3250 0.9881 0.8697 1
Cl Cl14 2 0.3353 0.8751 0.2026 1
Cl Cl15 2 0.3869 0.2245 0.1618 1
Cl Cl16 2 0.4649 0.6254 0.3893 1
] | 4.069 | 0.076 | 0.622 | 0.0752 |
MP | Cs2KScBr6 | data_[Cs8K4Sc4Br24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
K 0.8200 2.2000 1.5200
Sc 1.3600 1.6000 0.8850
Br 2.9600 1.1500 0.8825
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [11.6715]
_cell_length_b [11.6715]
_cell_length_c [11.6715]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2KScBr6]
_chemical_formula_sum '[Cs8 K4 Sc4 Br24]'
_cell_volume [1589.9292]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
K K1 4 0.0000 0.0000 0.5000 1
Sc Sc2 4 0.0000 0.0000 0.0000 1
Br Br3 24 0.0000 0.0000 0.2285 1
] | 3.188 | 0.01 | 0.5627 | 0.0152 |
MP | Rb3PS4 | data_[Rb12P4S16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Rb 0.8200 2.3500 1.6600
P 2.1900 1.0000 0.5500
S 2.5800 1.0000 0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4485]
_cell_length_b [11.1665]
_cell_length_c [9.5295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Rb3PS4]
_chemical_formula_sum '[Rb12 P4 S16]'
_cell_volume [1005.4212]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Rb Rb0 8 0.0462 0.5433 0.2952 1
Rb Rb1 4 0.1477 0.2500 0.0828 1
P P2 4 0.2242 0.2500 0.5180 1
S S3 8 0.1693 0.5974 0.9578 1
S S4 4 0.0253 0.2500 0.4267 1
S S5 4 0.2047 0.2500 0.7338 1
] | 2.879 | 0.0 | 0.5385 | 0.0 |
MP | Ca3Y3N5 | data_[Ca6Y6N10]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Y 1.2200 1.8000 1.0400
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.7759]
_cell_length_b [7.0499]
_cell_length_c [9.1397]
_cell_angle_alpha [112.5739]
_cell_angle_beta [100.1967]
_cell_angle_gamma [103.1825]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca3Y3N5]
_chemical_formula_sum '[Ca6 Y6 N10]'
_cell_volume [375.1486]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 2 0.1152 0.0689 0.8641 1
Ca Ca1 2 0.2513 0.8983 0.4606 1
Ca Ca2 2 0.4215 0.5630 0.1743 1
Y Y3 2 0.1004 0.6223 0.8902 1
Y Y4 2 0.2224 0.4201 0.4503 1
Y Y5 2 0.4640 0.1044 0.1943 1
N N6 2 0.0929 0.7168 0.1721 1
N N7 2 0.1704 0.7385 0.6499 1
N N8 2 0.1737 0.2457 0.1675 1
N N9 2 0.4586 0.2627 0.5251 1
N N10 2 0.4737 0.7696 0.0053 1
] | 0.858 | 0.131 | 0.2878 | 0.114 |
MP | V6Cu11O26 | data_[V6Cu11O26]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
V 1.6300 1.3500 0.7775
Cu 1.9000 1.3500 0.8200
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.1828]
_cell_length_b [8.3097]
_cell_length_c [8.3253]
_cell_angle_alpha [106.2173]
_cell_angle_beta [91.5911]
_cell_angle_gamma [107.1040]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [V6Cu11O26]
_chemical_formula_sum '[V6 Cu11 O26]'
_cell_volume [515.7851]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
V V0 2 0.0809 0.4391 0.1898 1
V V1 2 0.2650 0.9370 0.5856 1
V V2 2 0.4336 0.2440 0.0929 1
Cu Cu3 2 0.1318 0.2561 0.7889 1
Cu Cu4 2 0.1448 0.1467 0.3699 1
Cu Cu5 2 0.2772 0.5113 0.5779 1
Cu Cu6 2 0.2818 0.8566 0.1635 1
Cu Cu7 2 0.4987 0.3379 0.7079 1
Cu Cu8 1 0.0000 0.0000 0.0000 1
O O9 2 0.0266 0.2477 0.0039 1
O O10 2 0.0866 0.4752 0.7876 1
O O11 2 0.1130 0.9947 0.7219 1
O O12 2 0.1160 0.3700 0.3675 1
O O13 2 0.1841 0.9291 0.3762 1
O O14 2 0.2412 0.0725 0.1232 1
O O15 2 0.2657 0.2806 0.5965 1
O O16 2 0.2661 0.6126 0.1861 1
O O17 2 0.2829 0.7356 0.5722 1
O O18 2 0.3721 0.3228 0.9451 1
O O19 2 0.3920 0.8218 0.9634 1
O O20 2 0.4666 0.0925 0.6660 1
O O21 2 0.4977 0.4263 0.2863 1
] | 0.256 | 0.029 | 0.1293 | 0.0354 |
MP | PrSe4O11 | data_[Pr4Se16O44]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Pr 1.1300 1.8500 1.0600
Se 2.5500 1.1500 1.0133
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [13.4844]
_cell_length_b [7.2718]
_cell_length_c [11.0774]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6066]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrSe4O11]
_chemical_formula_sum '[Pr4 Se16 O44]'
_cell_volume [1086.1499]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Pr Pr0 4 0.3400 0.0504 0.4496 1
Se Se1 4 0.0924 0.6591 0.8267 1
Se Se2 4 0.2465 0.0094 0.7900 1
Se Se3 4 0.2958 0.5624 0.6044 1
Se Se4 4 0.4866 0.2056 0.1761 1
O O5 4 0.0206 0.1793 0.6213 1
O O6 4 0.1051 0.5624 0.6940 1
O O7 4 0.1223 0.5950 0.3076 1
O O8 4 0.1729 0.5856 0.9305 1
O O9 4 0.2268 0.1948 0.8775 1
O O10 4 0.2481 0.0714 0.6451 1
O O11 4 0.3332 0.6191 0.7471 1
O O12 4 0.3475 0.7261 0.5170 1
O O13 4 0.3846 0.1286 0.0698 1
O O14 4 0.4243 0.2441 0.8027 1
O O15 4 0.4894 0.0875 0.6025 1
] | 0.036 | 0.03 | 0.0291 | 0.0364 |
MP | H6C(N3O2)2 | data_[H24C4N24O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
H 2.2000 0.2500 0.0000
C 2.5500 0.7000 0.3000
N 3.0400 0.6500 0.6300
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [8.4939]
_cell_length_b [9.4397]
_cell_length_c [10.0235]
_cell_angle_alpha [84.8210]
_cell_angle_beta [68.7126]
_cell_angle_gamma [67.8899]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [H6C(N3O2)2]
_chemical_formula_sum '[H24 C4 N24 O16]'
_cell_volume [692.7801]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
H H0 2 0.0331 0.9607 0.1862 1
H H1 2 0.0532 0.1814 0.4672 1
H H2 2 0.0758 0.2726 0.1140 1
H H3 2 0.0808 0.5690 0.2292 1
H H4 2 0.1025 0.7883 0.3577 1
H H5 2 0.1533 0.6535 0.8637 1
H H6 2 0.1888 0.9060 0.7765 1
H H7 2 0.2338 0.3207 0.7390 1
H H8 2 0.2436 0.5680 0.0648 1
H H9 2 0.2964 0.2413 0.8849 1
H H10 2 0.3562 0.0108 0.4203 1
H H11 2 0.3955 0.8615 0.5358 1
C C12 2 0.0217 0.3365 0.9294 1
C C13 2 0.1424 0.0328 0.6089 1
N N14 2 0.0213 0.6957 0.9319 1
N N15 2 0.0252 0.1551 0.5718 1
N N16 2 0.0930 0.9824 0.7409 1
N N17 2 0.1098 0.5976 0.1254 1
N N18 2 0.1962 0.3014 0.8459 1
N N19 2 0.2571 0.4567 0.4981 1
N N20 2 0.3036 0.5143 0.3647 1
N N21 2 0.3088 0.9606 0.5130 1
N N22 2 0.3792 0.8476 0.0467 1
N N23 2 0.3959 0.1555 0.1772 1
N N24 2 0.4395 0.1847 0.0344 1
N N25 2 0.4829 0.4494 0.2771 1
O O26 2 0.1074 0.5407 0.5846 1
O O27 2 0.2263 0.1988 0.2418 1
O O28 2 0.2545 0.8794 0.9983 1
O O29 2 0.3468 0.3272 0.5290 1
O O30 2 0.3531 0.8368 0.1780 1
O O31 2 0.3894 0.6194 0.6785 1
O O32 2 0.4915 0.5245 0.8525 1
O O33 2 0.4940 0.9106 0.7613 1
] | 2.711 | 0.455 | 0.5244 | 0.2778 |
MP | Zr2SeN2 | data_[Zr2Se1N2]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Zr 1.3300 1.5500 0.8600
Se 2.5500 1.1500 1.0133
N 3.0400 0.6500 0.6300
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.6770]
_cell_length_b [3.6770]
_cell_length_c [6.7069]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Zr2SeN2]
_chemical_formula_sum '[Zr2 Se1 N2]'
_cell_volume [78.5310]
_cell_formula_units_Z [1]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Zr Zr0 2 0.3333 0.6667 0.3043 1
Se Se1 1 0.0000 0.0000 0.0000 1
N N2 2 0.3333 0.6667 0.6318 1
] | 0.313 | 0.013 | 0.1491 | 0.0188 |
MP | Mn(PO3)3 | data_[Mn4P12O36]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Mn 1.5500 1.4000 0.6483
P 2.1900 1.0000 0.5500
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [9.5286]
_cell_length_b [9.5504]
_cell_length_c [9.5896]
_cell_angle_alpha [106.7692]
_cell_angle_beta [106.1851]
_cell_angle_gamma [111.6779]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Mn(PO3)3]
_chemical_formula_sum '[Mn4 P12 O36]'
_cell_volume [699.8788]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Mn Mn0 2 0.1121 0.2934 0.2081 1
Mn Mn1 2 0.2653 0.7684 0.7176 1
P P2 2 0.0071 0.3924 0.6463 1
P P3 2 0.0561 0.7955 0.1668 1
P P4 2 0.1820 0.0877 0.9196 1
P P5 2 0.3067 0.4299 0.5919 1
P P6 2 0.4297 0.6707 0.3056 1
P P7 2 0.4882 0.8470 0.0980 1
O O8 2 0.0032 0.3747 0.8036 1
O O9 2 0.0286 0.7293 0.9910 1
O O10 2 0.0564 0.5744 0.6800 1
O O11 2 0.0986 0.1708 0.8259 1
O O12 2 0.1017 0.9008 0.8095 1
O O13 2 0.1505 0.3499 0.6331 1
O O14 2 0.1550 0.7374 0.5008 1
O O15 2 0.1875 0.1375 0.0847 1
O O16 2 0.2196 0.9307 0.2929 1
O O17 2 0.2523 0.3220 0.4158 1
O O18 2 0.2646 0.5173 0.2531 1
O O19 2 0.3614 0.8182 0.9430 1
O O20 2 0.3652 0.6133 0.6488 1
O O21 2 0.3675 0.1843 0.9350 1
O O22 2 0.4002 0.6990 0.1388 1
O O23 2 0.4336 0.9840 0.7607 1
O O24 2 0.4365 0.3984 0.7043 1
O O25 2 0.4954 0.8232 0.4498 1
] | 0.747 | 0.059 | 0.2647 | 0.0618 |
MP | Na2Li2CoO4 | data_[Na8Li8Co4O16]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Li 0.9800 1.4500 0.9000
Co 1.8800 1.3500 0.7683
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.4969]
_cell_length_b [8.3920]
_cell_length_c [10.2610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Na2Li2CoO4]
_chemical_formula_sum '[Na8 Li8 Co4 O16]'
_cell_volume [435.6919]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.2428 0.0220 0.4985 1
Na Na1 4 0.2640 0.2388 0.2514 1
Li Li2 4 0.2387 0.6368 0.4928 1
Li Li3 4 0.3099 0.5899 0.2891 1
Co Co4 4 0.2057 0.6275 0.7230 1
O O5 4 0.0263 0.5064 0.2942 1
O O6 4 0.0773 0.7178 0.0665 1
O O7 4 0.3998 0.7165 0.9298 1
O O8 4 0.4418 0.5289 0.7098 1
] | 1.28 | 0.073 | 0.3617 | 0.0729 |
MP | PHPbO4 | data_[P2H2Pb2O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
P 2.1900 1.0000 0.5500
H 2.2000 0.2500 0.0000
Pb 2.3300 1.8000 1.1225
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [4.7895]
_cell_length_b [6.6349]
_cell_length_c [5.8530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.7251]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [PHPbO4]
_chemical_formula_sum '[P2 H2 Pb2 O8]'
_cell_volume [184.7132]
_cell_formula_units_Z [2]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
P P0 2 0.4945 0.2106 0.2501 1
H H1 2 0.5033 0.4883 0.0016 1
Pb Pb2 2 0.9989 0.2016 0.7462 1
O O3 2 0.2583 0.0783 0.1250 1
O O4 2 0.3713 0.3499 0.4277 1
O O5 2 0.6188 0.3462 0.0631 1
O O6 2 0.7387 0.0834 0.3715 1
] | 3.863 | 0.0 | 0.6092 | 0.0 |
MP | Re(TeCl2)2 | data_[Re8Te16Cl32]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Re 1.9000 1.3500 0.7125
Te 2.1000 1.4000 1.2933
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [11.2030]
_cell_length_b [11.2030]
_cell_length_c [14.2914]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Re(TeCl2)2]
_chemical_formula_sum '[Re8 Te16 Cl32]'
_cell_volume [1793.6574]
_cell_formula_units_Z [8]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Re Re0 8 0.0433 0.8819 0.5724 1
Te Te1 8 0.0669 0.8169 0.3969 1
Te Te2 8 0.2224 0.7270 0.6265 1
Cl Cl3 8 0.0149 0.3332 0.5924 1
Cl Cl4 8 0.0695 0.8554 0.7460 1
Cl Cl5 8 0.0996 0.6594 0.1612 1
Cl Cl6 8 0.1338 0.1965 0.0098 1
] | 2.154 | 0.0 | 0.4717 | 0.0 |
MP | Cs2LiYCl6 | data_[Cs8Li4Y4Cl24]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Cs 0.7900 2.6000 1.8100
Li 0.9800 1.4500 0.9000
Y 1.2200 1.8000 1.0400
Cl 3.1600 1.0000 0.7800
]
_symmetry_space_group_name_H-M [Fm-3m]
_cell_length_a [10.6277]
_cell_length_b [10.6277]
_cell_length_c [10.6277]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [225]
_chemical_formula_structural [Cs2LiYCl6]
_chemical_formula_sum '[Cs8 Li4 Y4 Cl24]'
_cell_volume [1200.3640]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Cs Cs0 8 0.2500 0.2500 0.2500 1
Li Li1 4 0.0000 0.0000 0.5000 1
Y Y2 4 0.0000 0.0000 0.0000 1
Cl Cl3 24 0.0000 0.0000 0.2497 1
] | 4.899 | 0.0 | 0.668 | 0.0 |
MP | K2SnH2OF6 | data_[K32Sn16H32O16F96]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
K 0.8200 2.2000 1.5200
Sn 1.9600 1.4500 0.8300
H 2.2000 0.2500 0.0000
O 3.4400 0.6000 1.2600
F 3.9800 0.5000 0.7050
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [12.4645]
_cell_length_b [13.5522]
_cell_length_c [17.9942]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [K2SnH2OF6]
_chemical_formula_sum '[K32 Sn16 H32 O16 F96]'
_cell_volume [3039.6175]
_cell_formula_units_Z [16]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
K K0 16 0.0000 0.0000 0.1235 1
K K1 16 0.0363 0.2500 0.7500 1
Sn Sn2 16 0.0000 0.2187 0.0000 1
H H3 32 0.0009 0.0580 0.5732 1
O O4 16 0.0000 0.0000 0.3947 1
F F5 32 0.0214 0.2095 0.1103 1
F F6 32 0.1095 0.1110 0.9914 1
F F7 32 0.1108 0.3258 0.0008 1
] | 4.134 | 0.039 | 0.6259 | 0.0447 |
MP | NaNiO2 | data_[Na4Ni4O8]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Na 0.9300 1.8000 1.1600
Ni 1.9100 1.3500 0.7400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [2.8585]
_cell_length_b [5.3957]
_cell_length_c [10.6655]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NaNiO2]
_chemical_formula_sum '[Na4 Ni4 O8]'
_cell_volume [164.5012]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Na Na0 4 0.0000 0.1864 0.2500 1
Ni Ni1 4 0.0000 0.5000 0.0000 1
O O2 8 0.0000 0.1376 0.5980 1
] | 0.568 | 0.014 | 0.2228 | 0.0199 |
MP | Ca3Mn2(Si2O7)2 | data_[Ca12Mn8Si16O56]
loop_
_atom_type_symbol
_atom_type_electronegativity
_atom_type_radius
_atom_type_ionic_radius
[
Ca 1.0000 1.8000 1.1400
Mn 1.5500 1.4000 0.6483
Si 1.9000 1.1000 0.5400
O 3.4400 0.6000 1.2600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [17.1747]
_cell_length_b [7.7399]
_cell_length_c [10.1761]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.2494]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca3Mn2(Si2O7)2]
_chemical_formula_sum '[Ca12 Mn8 Si16 O56]'
_cell_volume [1131.2655]
_cell_formula_units_Z [4]
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
[
Ca Ca0 8 0.1961 0.0347 0.4581 1
Ca Ca1 4 0.0000 0.3456 0.2500 1
Mn Mn2 4 0.0000 0.0000 0.0000 1
Mn Mn3 4 0.0000 0.2142 0.7500 1
Si Si4 8 0.1265 0.3406 0.6459 1
Si Si5 8 0.1775 0.2884 0.1588 1
O O6 8 0.0532 0.4042 0.6897 1
O O7 8 0.0664 0.0384 0.7187 1
O O8 8 0.0860 0.2103 0.4963 1
O O9 8 0.1036 0.1608 0.0182 1
O O10 8 0.1660 0.4907 0.0938 1
O O11 8 0.1827 0.2884 0.3221 1
O O12 8 0.2207 0.7292 0.3145 1
] | 1.905 | 0.016 | 0.4445 | 0.0221 |
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