# generated using pymatgen data_Sc4Ta5TiSi8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87101671 _cell_length_b 6.86517009 _cell_length_c 12.64757260 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 89.98731955 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4Ta5TiSi8 _chemical_formula_sum 'Sc8 Ta10 Ti2 Si16' _cell_volume 596.59481834 _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 Sc Sc0 1 0.34217199 0.00038158 0.46807054 1.0 Sc Sc1 1 0.50105134 0.84080697 0.71841728 1.0 Sc Sc2 1 0.49894866 0.15919303 0.21841728 1.0 Sc Sc3 1 0.84093154 0.50139961 0.28176727 1.0 Sc Sc4 1 0.15906846 0.49860039 0.78176727 1.0 Sc Sc5 1 0.65782801 0.99961942 0.96807054 1.0 Sc Sc6 1 0.99998191 0.34010209 0.53136657 1.0 Sc Sc7 1 0.00001909 0.65989791 0.03136657 1.0 Ta Ta8 1 0.32855080 0.32817898 0.99979325 1.0 Ta Ta9 1 0.17219911 0.82730109 0.25014562 1.0 Ta Ta10 1 0.82780089 0.17269891 0.75014562 1.0 Ta Ta11 1 0.67144920 0.67182102 0.49979325 1.0 Ta Ta12 1 0.15017984 0.00697974 0.87276419 1.0 Ta Ta13 1 0.49353773 0.64976534 0.12316733 1.0 Ta Ta14 1 0.50646227 0.35023466 0.62316733 1.0 Ta Ta15 1 0.64960172 0.49266119 0.87700693 1.0 Ta Ta16 1 0.35039828 0.50733881 0.37700693 1.0 Ta Ta17 1 0.84982016 0.99302026 0.37276419 1.0 Ti Ti18 1 0.00704496 0.15038520 0.12737665 1.0 Ti Ti19 1 0.99295504 0.84961480 0.62737665 1.0 Si Si20 1 0.20395145 0.13759600 0.67815104 1.0 Si Si21 1 0.35941667 0.70552365 0.92885757 1.0 Si Si22 1 0.64058333 0.29447635 0.42885757 1.0 Si Si23 1 0.70675636 0.35761196 0.07187043 1.0 Si Si24 1 0.29324364 0.64238804 0.57187043 1.0 Si Si25 1 0.79604855 0.86240400 0.17815104 1.0 Si Si26 1 0.14037624 0.20470156 0.32048039 1.0 Si Si27 1 0.85962376 0.79529844 0.82048039 1.0 Si Si28 1 0.29762571 0.95476574 0.06372746 1.0 Si Si29 1 0.54588419 0.80083971 0.31267225 1.0 Si Si30 1 0.45411581 0.19916029 0.81267225 1.0 Si Si31 1 0.80243918 0.54736745 0.68604233 1.0 Si Si32 1 0.19756082 0.45263255 0.18604233 1.0 Si Si33 1 0.70237429 0.04523426 0.56372746 1.0 Si Si34 1 0.95417142 0.29946569 0.93832290 1.0 Si Si35 1 0.04582858 0.70053431 0.43832290 1.0