# generated using pymatgen data_Lu2Th2SiI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21683573 _cell_length_b 14.20053547 _cell_length_c 14.83543443 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2Th2SiI6 _chemical_formula_sum 'Lu4 Th4 Si2 I12' _cell_volume 888.36547499 _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 Lu Lu0 1 0.50000000 0.10951965 0.35472774 1.0 Lu Lu1 1 0.50000000 0.89048035 0.64527226 1.0 Lu Lu2 1 0.50000000 0.60951965 0.14527226 1.0 Lu Lu3 1 0.50000000 0.39048035 0.85472774 1.0 Th Th4 1 0.00000000 0.10926549 0.57532140 1.0 Th Th5 1 0.00000000 0.89073451 0.42467860 1.0 Th Th6 1 0.00000000 0.60926549 0.92467860 1.0 Th Th7 1 0.00000000 0.39073451 0.07532140 1.0 Si Si8 1 0.50000000 0.00000000 0.50000000 1.0 Si Si9 1 0.50000000 0.50000000 0.00000000 1.0 I I10 1 0.50000000 0.24193344 0.17041594 1.0 I I11 1 0.50000000 0.75806656 0.82958406 1.0 I I12 1 0.50000000 0.74193344 0.32958406 1.0 I I13 1 0.50000000 0.25806656 0.67041594 1.0 I I14 1 0.00000000 0.25389385 0.40819969 1.0 I I15 1 0.00000000 0.74610615 0.59180031 1.0 I I16 1 0.00000000 0.75389385 0.09180031 1.0 I I17 1 0.00000000 0.24610615 0.90819969 1.0 I I18 1 0.00000000 0.01042475 0.24023521 1.0 I I19 1 0.00000000 0.98957525 0.75976479 1.0 I I20 1 0.00000000 0.51042475 0.25976479 1.0 I I21 1 0.00000000 0.48957525 0.74023521 1.0