# generated using pymatgen data_Th3Co8P6Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82768799 _cell_length_b 10.61747417 _cell_length_c 12.38953483 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th3Co8P6Ru _chemical_formula_sum 'Th6 Co16 P12 Ru2' _cell_volume 503.51538363 _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 Th Th0 1 0.00000000 0.50000000 0.52068888 1.0 Th Th1 1 0.50000000 0.00000000 0.47931112 1.0 Th Th2 1 0.50000000 0.81533044 0.20700712 1.0 Th Th3 1 0.50000000 0.18466956 0.20700712 1.0 Th Th4 1 0.00000000 0.68466956 0.79299288 1.0 Th Th5 1 0.00000000 0.31533044 0.79299288 1.0 Co Co6 1 0.50000000 0.50000000 0.70297547 1.0 Co Co7 1 0.00000000 0.00000000 0.29702453 1.0 Co Co8 1 0.00000000 0.50000000 0.98502762 1.0 Co Co9 1 0.50000000 0.00000000 0.01497238 1.0 Co Co10 1 0.50000000 0.33202719 0.99125069 1.0 Co Co11 1 0.50000000 0.66797281 0.99125069 1.0 Co Co12 1 0.00000000 0.16797281 0.00874931 1.0 Co Co13 1 0.00000000 0.83202719 0.00874931 1.0 Co Co14 1 0.50000000 0.30204523 0.42726052 1.0 Co Co15 1 0.50000000 0.69795477 0.42726052 1.0 Co Co16 1 0.00000000 0.19795477 0.57273948 1.0 Co Co17 1 0.00000000 0.80204523 0.57273948 1.0 Co Co18 1 0.50000000 0.88286683 0.71623041 1.0 Co Co19 1 0.50000000 0.11713317 0.71623041 1.0 Co Co20 1 0.00000000 0.61713317 0.28376959 1.0 Co Co21 1 0.00000000 0.38286683 0.28376959 1.0 P P22 1 0.50000000 0.50000000 0.88683266 1.0 P P23 1 0.00000000 0.00000000 0.11316734 1.0 P P24 1 0.50000000 0.50000000 0.33862876 1.0 P P25 1 0.00000000 0.00000000 0.66137124 1.0 P P26 1 0.50000000 0.30275035 0.61135968 1.0 P P27 1 0.50000000 0.69724965 0.61135968 1.0 P P28 1 0.00000000 0.19724965 0.38864032 1.0 P P29 1 0.00000000 0.80275035 0.38864032 1.0 P P30 1 0.50000000 0.84839907 0.90032955 1.0 P P31 1 0.50000000 0.15160093 0.90032955 1.0 P P32 1 0.00000000 0.65160093 0.09967045 1.0 P P33 1 0.00000000 0.34839907 0.09967045 1.0 Ru Ru34 1 0.50000000 0.50000000 0.14981902 1.0 Ru Ru35 1 0.00000000 0.00000000 0.85018098 1.0