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| 1 | +# generated using pymatgen |
| 2 | +data_Si2Pd9 |
| 3 | +_symmetry_space_group_name_H-M 'P 1' |
| 4 | +_cell_length_a 7.53468400 |
| 5 | +_cell_length_b 9.17728400 |
| 6 | +_cell_length_c 9.55579400 |
| 7 | +_cell_angle_alpha 90.00000000 |
| 8 | +_cell_angle_beta 90.00000000 |
| 9 | +_cell_angle_gamma 90.00000000 |
| 10 | +_symmetry_Int_Tables_number 1 |
| 11 | +_chemical_formula_structural Si2Pd9 |
| 12 | +_chemical_formula_sum 'Si8 Pd36' |
| 13 | +_cell_volume 660.76342160 |
| 14 | +_cell_formula_units_Z 4 |
| 15 | +loop_ |
| 16 | + _symmetry_equiv_pos_site_id |
| 17 | + _symmetry_equiv_pos_as_xyz |
| 18 | + 1 'x, y, z' |
| 19 | +loop_ |
| 20 | + _atom_site_type_symbol |
| 21 | + _atom_site_label |
| 22 | + _atom_site_symmetry_multiplicity |
| 23 | + _atom_site_fract_x |
| 24 | + _atom_site_fract_y |
| 25 | + _atom_site_fract_z |
| 26 | + _atom_site_occupancy |
| 27 | + Si Si0 1 0.75000000 0.63212700 0.78831300 1.0 |
| 28 | + Si Si1 1 0.25000000 0.36787300 0.21168700 1.0 |
| 29 | + Si Si2 1 0.75000000 0.13212700 0.71168700 1.0 |
| 30 | + Si Si3 1 0.25000000 0.86787300 0.28831300 1.0 |
| 31 | + Si Si4 1 0.75000000 0.77264100 0.17805600 1.0 |
| 32 | + Si Si5 1 0.25000000 0.22735900 0.82194400 1.0 |
| 33 | + Si Si6 1 0.75000000 0.27264100 0.32194400 1.0 |
| 34 | + Si Si7 1 0.25000000 0.72735900 0.67805600 1.0 |
| 35 | + Pd Pd8 1 0.93396900 0.89801000 0.68106600 1.0 |
| 36 | + Pd Pd9 1 0.43396900 0.10199000 0.31893400 1.0 |
| 37 | + Pd Pd10 1 0.56603100 0.39801000 0.81893400 1.0 |
| 38 | + Pd Pd11 1 0.06603100 0.60199000 0.18106600 1.0 |
| 39 | + Pd Pd12 1 0.06603100 0.10199000 0.31893400 1.0 |
| 40 | + Pd Pd13 1 0.56603100 0.89801000 0.68106600 1.0 |
| 41 | + Pd Pd14 1 0.43396900 0.60199000 0.18106600 1.0 |
| 42 | + Pd Pd15 1 0.93396900 0.39801000 0.81893400 1.0 |
| 43 | + Pd Pd16 1 0.94242600 0.61211600 0.59362900 1.0 |
| 44 | + Pd Pd17 1 0.44242600 0.38788400 0.40637100 1.0 |
| 45 | + Pd Pd18 1 0.55757400 0.11211600 0.90637100 1.0 |
| 46 | + Pd Pd19 1 0.05757400 0.88788400 0.09362900 1.0 |
| 47 | + Pd Pd20 1 0.05757400 0.38788400 0.40637100 1.0 |
| 48 | + Pd Pd21 1 0.55757400 0.61211600 0.59362900 1.0 |
| 49 | + Pd Pd22 1 0.44242600 0.88788400 0.09362900 1.0 |
| 50 | + Pd Pd23 1 0.94242600 0.11211600 0.90637100 1.0 |
| 51 | + Pd Pd24 1 0.94102800 0.81780700 0.37738300 1.0 |
| 52 | + Pd Pd25 1 0.44102800 0.18219300 0.62261700 1.0 |
| 53 | + Pd Pd26 1 0.55897200 0.31780700 0.12261700 1.0 |
| 54 | + Pd Pd27 1 0.05897200 0.68219300 0.87738300 1.0 |
| 55 | + Pd Pd28 1 0.05897200 0.18219300 0.62261700 1.0 |
| 56 | + Pd Pd29 1 0.55897200 0.81780700 0.37738300 1.0 |
| 57 | + Pd Pd30 1 0.44102800 0.68219300 0.87738300 1.0 |
| 58 | + Pd Pd31 1 0.94102800 0.31780700 0.12261700 1.0 |
| 59 | + Pd Pd32 1 0.75000000 0.85111700 0.93267700 1.0 |
| 60 | + Pd Pd33 1 0.25000000 0.14888300 0.06732300 1.0 |
| 61 | + Pd Pd34 1 0.75000000 0.35111700 0.56732300 1.0 |
| 62 | + Pd Pd35 1 0.25000000 0.64888300 0.43267700 1.0 |
| 63 | + Pd Pd36 1 0.75000000 0.55020500 0.33487200 1.0 |
| 64 | + Pd Pd37 1 0.25000000 0.44979500 0.66512800 1.0 |
| 65 | + Pd Pd38 1 0.75000000 0.05020500 0.16512800 1.0 |
| 66 | + Pd Pd39 1 0.25000000 0.94979500 0.83487200 1.0 |
| 67 | + Pd Pd40 1 0.75000000 0.55935000 0.02962300 1.0 |
| 68 | + Pd Pd41 1 0.25000000 0.44065000 0.97037700 1.0 |
| 69 | + Pd Pd42 1 0.75000000 0.05935000 0.47037700 1.0 |
| 70 | + Pd Pd43 1 0.25000000 0.94065000 0.52962300 1.0 |
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