| |
| data_Li25.39992Si1.4P2.6S20Br4 |
| _symmetry_space_group_name_H-M F-43m |
| _cell_length_a 10.04680000 |
| _cell_length_b 10.04680000 |
| _cell_length_c 10.04680000 |
| _cell_angle_alpha 90.00000000 |
| _cell_angle_beta 90.00000000 |
| _cell_angle_gamma 90.00000000 |
| _symmetry_Int_Tables_number 216 |
| _chemical_formula_structural Li25.39992Si1.4P2.6S20Br4 |
| _chemical_formula_sum 'Li25.39992 Si1.4 P2.6 S20 Br4' |
| _cell_volume 1014.10580970 |
| _cell_formula_units_Z 1 |
| loop_ |
| _symmetry_equiv_pos_site_id |
| _symmetry_equiv_pos_as_xyz |
| 1 'x, y, z' |
| 2 'y, -x, -z' |
| 3 '-x, -y, z' |
| 4 '-y, x, -z' |
| 5 'x, -y, -z' |
| 6 'y, x, z' |
| 7 '-x, y, -z' |
| 8 '-y, -x, z' |
| 9 'z, x, y' |
| 10 '-z, y, -x' |
| 11 'z, -x, -y' |
| 12 '-z, -y, x' |
| 13 '-z, x, -y' |
| 14 'z, y, x' |
| 15 '-z, -x, y' |
| 16 'z, -y, -x' |
| 17 'y, z, x' |
| 18 '-x, -z, y' |
| 19 '-y, z, -x' |
| 20 'x, -z, -y' |
| 21 '-y, -z, x' |
| 22 'x, z, y' |
| 23 'y, -z, -x' |
| 24 '-x, z, -y' |
| 25 'x+1/2, y+1/2, z' |
| 26 'y+1/2, -x+1/2, -z' |
| 27 '-x+1/2, -y+1/2, z' |
| 28 '-y+1/2, x+1/2, -z' |
| 29 'x+1/2, -y+1/2, -z' |
| 30 'y+1/2, x+1/2, z' |
| 31 '-x+1/2, y+1/2, -z' |
| 32 '-y+1/2, -x+1/2, z' |
| 33 'z+1/2, x+1/2, y' |
| 34 '-z+1/2, y+1/2, -x' |
| 35 'z+1/2, -x+1/2, -y' |
| 36 '-z+1/2, -y+1/2, x' |
| 37 '-z+1/2, x+1/2, -y' |
| 38 'z+1/2, y+1/2, x' |
| 39 '-z+1/2, -x+1/2, y' |
| 40 'z+1/2, -y+1/2, -x' |
| 41 'y+1/2, z+1/2, x' |
| 42 '-x+1/2, -z+1/2, y' |
| 43 '-y+1/2, z+1/2, -x' |
| 44 'x+1/2, -z+1/2, -y' |
| 45 '-y+1/2, -z+1/2, x' |
| 46 'x+1/2, z+1/2, y' |
| 47 'y+1/2, -z+1/2, -x' |
| 48 '-x+1/2, z+1/2, -y' |
| 49 'x+1/2, y, z+1/2' |
| 50 'y+1/2, -x, -z+1/2' |
| 51 '-x+1/2, -y, z+1/2' |
| 52 '-y+1/2, x, -z+1/2' |
| 53 'x+1/2, -y, -z+1/2' |
| 54 'y+1/2, x, z+1/2' |
| 55 '-x+1/2, y, -z+1/2' |
| 56 '-y+1/2, -x, z+1/2' |
| 57 'z+1/2, x, y+1/2' |
| 58 '-z+1/2, y, -x+1/2' |
| 59 'z+1/2, -x, -y+1/2' |
| 60 '-z+1/2, -y, x+1/2' |
| 61 '-z+1/2, x, -y+1/2' |
| 62 'z+1/2, y, x+1/2' |
| 63 '-z+1/2, -x, y+1/2' |
| 64 'z+1/2, -y, -x+1/2' |
| 65 'y+1/2, z, x+1/2' |
| 66 '-x+1/2, -z, y+1/2' |
| 67 '-y+1/2, z, -x+1/2' |
| 68 'x+1/2, -z, -y+1/2' |
| 69 '-y+1/2, -z, x+1/2' |
| 70 'x+1/2, z, y+1/2' |
| 71 'y+1/2, -z, -x+1/2' |
| 72 '-x+1/2, z, -y+1/2' |
| 73 'x, y+1/2, z+1/2' |
| 74 'y, -x+1/2, -z+1/2' |
| 75 '-x, -y+1/2, z+1/2' |
| 76 '-y, x+1/2, -z+1/2' |
| 77 'x, -y+1/2, -z+1/2' |
| 78 'y, x+1/2, z+1/2' |
| 79 '-x, y+1/2, -z+1/2' |
| 80 '-y, -x+1/2, z+1/2' |
| 81 'z, x+1/2, y+1/2' |
| 82 '-z, y+1/2, -x+1/2' |
| 83 'z, -x+1/2, -y+1/2' |
| 84 '-z, -y+1/2, x+1/2' |
| 85 '-z, x+1/2, -y+1/2' |
| 86 'z, y+1/2, x+1/2' |
| 87 '-z, -x+1/2, y+1/2' |
| 88 'z, -y+1/2, -x+1/2' |
| 89 'y, z+1/2, x+1/2' |
| 90 '-x, -z+1/2, y+1/2' |
| 91 '-y, z+1/2, -x+1/2' |
| 92 'x, -z+1/2, -y+1/2' |
| 93 '-y, -z+1/2, x+1/2' |
| 94 'x, z+1/2, y+1/2' |
| 95 'y, -z+1/2, -x+1/2' |
| 96 '-x, z+1/2, -y+1/2' |
| 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 48 0.02481092 0.19263372 0.80736628 0.45458 |
| Li Li1 24 0.00366927 0.25000000 0.75000000 0.14917 |
| P P2 4 0.00000000 0.00000000 0.50000000 0.65 |
| Si Si3 4 0.00000000 0.00000000 0.50000000 0.35 |
| S S4 16 0.11335576 0.38664424 0.11335576 1.0 |
| Br Br5 4 0.25000000 0.25000000 0.75000000 0.17 |
| S S6 4 0.25000000 0.25000000 0.75000000 0.83 |
| Br Br7 4 0.00000000 0.00000000 0.00000000 0.83 |
| S S8 4 0.00000000 0.00000000 0.00000000 0.17 |
|
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