Spaces:
Running
Running
| data_BUSQIQ_clean | |
| _audit_creation_date 2014-07-02 | |
| _audit_creation_method 'Materials Studio' | |
| _symmetry_space_group_name_H-M 'P1' | |
| _symmetry_Int_Tables_number 1 | |
| _symmetry_cell_setting triclinic | |
| loop_ | |
| _symmetry_equiv_pos_as_xyz | |
| x,y,z | |
| _cell_length_a 6.9941 | |
| _cell_length_b 7.4890 | |
| _cell_length_c 11.1461 | |
| _cell_angle_alpha 107.8220 | |
| _cell_angle_beta 106.3640 | |
| _cell_angle_gamma 95.4664 | |
| loop_ | |
| _atom_site_label | |
| _atom_site_type_symbol | |
| _atom_site_fract_x | |
| _atom_site_fract_y | |
| _atom_site_fract_z | |
| _atom_site_U_iso_or_equiv | |
| _atom_site_adp_type | |
| _atom_site_occupancy | |
| Al1 Al 0.29518 0.29518 0.59036 0.01267 Uiso 1.00 | |
| Al2 Al 0.70482 0.70482 0.40964 0.01267 Uiso 1.00 | |
| Al3 Al 0.00000 0.50000 0.50000 0.01267 Uiso 1.00 | |
| Al4 Al 0.50000 1.00000 0.50000 0.01267 Uiso 1.00 | |
| H1 H 0.99400 0.31000 0.64800 0.01267 Uiso 1.00 | |
| H2 H 0.14200 0.97300 0.47800 0.01267 Uiso 1.00 | |
| H3 H 0.65400 0.33800 0.64800 0.01267 Uiso 1.00 | |
| H4 H 0.33600 0.50500 0.47800 0.01267 Uiso 1.00 | |
| H5 H 0.00600 0.69000 0.35200 0.01267 Uiso 1.00 | |
| H6 H 0.85800 0.02700 0.52200 0.01267 Uiso 1.00 | |
| H7 H 0.34600 0.66200 0.35200 0.01267 Uiso 1.00 | |
| H8 H 0.66400 0.49500 0.52200 0.01267 Uiso 1.00 | |
| H9 H 0.55190 0.31210 -0.00000 0.01267 Uiso 1.00 | |
| H10 H 0.44810 0.68790 -0.00000 0.01267 Uiso 1.00 | |
| C1 C 0.42680 0.06950 0.75140 0.01267 Uiso 1.00 | |
| C2 C 0.45580 0.03390 0.88040 0.01267 Uiso 1.00 | |
| C3 C 0.32460 0.68190 0.75140 0.01267 Uiso 1.00 | |
| C4 C 0.42460 0.84650 0.88040 0.01267 Uiso 1.00 | |
| C5 C 0.57320 0.93050 0.24860 0.01267 Uiso 1.00 | |
| C6 C 0.54420 0.96610 0.11960 0.01267 Uiso 1.00 | |
| C7 C 0.67540 0.31810 0.24860 0.01267 Uiso 1.00 | |
| C8 C 0.57540 0.15350 0.11960 0.01267 Uiso 1.00 | |
| C9 C 0.53070 0.18490 0.00000 0.01267 Uiso 1.00 | |
| C10 C 0.46930 0.81510 0.00000 0.01267 Uiso 1.00 | |
| O1 O 0.02770 0.31620 0.58360 0.01267 Uiso 1.00 | |
| O2 O 0.23550 0.04250 0.46700 0.01267 Uiso 1.00 | |
| O3 O 0.32790 0.19900 0.73560 0.01267 Uiso 1.00 | |
| O4 O 0.50340 0.97020 0.66940 0.01267 Uiso 1.00 | |
| O5 O 0.55590 0.26740 0.58360 0.01267 Uiso 1.00 | |
| O6 O 0.23150 0.42450 0.46700 0.01267 Uiso 1.00 | |
| O7 O 0.40770 0.53660 0.73560 0.01267 Uiso 1.00 | |
| O8 O 0.16600 0.69920 0.66940 0.01267 Uiso 1.00 | |
| O9 O 0.97230 0.68380 0.41640 0.01267 Uiso 1.00 | |
| O10 O 0.76450 0.95750 0.53300 0.01267 Uiso 1.00 | |
| O11 O 0.67210 0.80100 0.26440 0.01267 Uiso 1.00 | |
| O12 O 0.49660 0.02980 0.33060 0.01267 Uiso 1.00 | |
| O13 O 0.44410 0.73260 0.41640 0.01267 Uiso 1.00 | |
| O14 O 0.76850 0.57550 0.53300 0.01267 Uiso 1.00 | |
| O15 O 0.59230 0.46340 0.26440 0.01267 Uiso 1.00 | |
| O16 O 0.83400 0.30080 0.33060 0.01267 Uiso 1.00 | |