# generated using pymatgen data_Ca3Sc7(Si5Ir2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.45531358 _cell_length_b 12.45531358 _cell_length_c 4.15016700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.14142997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Sc7(Si5Ir2)4 _chemical_formula_sum 'Ca3 Sc7 Si20 Ir8' _cell_volume 643.83351777 _cell_formula_units_Z 1 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 Ca Ca0 1 0.11537766 0.61523864 0.50000000 1.0 Ca Ca1 1 0.88476136 0.38462234 0.50000000 1.0 Ca Ca2 1 0.61486947 0.88513053 0.50000000 1.0 Sc Sc3 1 0.38266254 0.11733746 0.50000000 1.0 Sc Sc4 1 0.67144669 0.17182334 0.50000000 1.0 Sc Sc5 1 0.32817666 0.82855331 0.50000000 1.0 Sc Sc6 1 0.17571480 0.32428520 0.50000000 1.0 Sc Sc7 1 0.82622055 0.67377945 0.50000000 1.0 Sc Sc8 1 0.00114556 0.99975207 0.00000000 1.0 Sc Sc9 1 0.50024793 0.49885444 0.00000000 1.0 Si Si10 1 0.56664052 0.06724675 0.00000000 1.0 Si Si11 1 0.43275325 0.93335948 0.00000000 1.0 Si Si12 1 0.06892917 0.43107083 0.00000000 1.0 Si Si13 1 0.93161981 0.56838019 0.00000000 1.0 Si Si14 1 0.20275642 0.16438469 0.00000000 1.0 Si Si15 1 0.79840807 0.83553980 0.00000000 1.0 Si Si16 1 0.16605059 0.79997178 0.00000000 1.0 Si Si17 1 0.70002822 0.33394941 0.00000000 1.0 Si Si18 1 0.83442891 0.20223859 0.00000000 1.0 Si Si19 1 0.29776141 0.66557109 0.00000000 1.0 Si Si20 1 0.66446020 0.70159193 0.00000000 1.0 Si Si21 1 0.33561531 0.29724358 0.00000000 1.0 Si Si22 1 0.01328689 0.14983244 0.50000000 1.0 Si Si23 1 0.98644172 0.84983683 0.50000000 1.0 Si Si24 1 0.15481924 0.99813153 0.50000000 1.0 Si Si25 1 0.50186847 0.34518076 0.50000000 1.0 Si Si26 1 0.84902460 0.00708581 0.50000000 1.0 Si Si27 1 0.49291419 0.65097540 0.50000000 1.0 Si Si28 1 0.65016317 0.51355828 0.50000000 1.0 Si Si29 1 0.35016756 0.48671311 0.50000000 1.0 Ir Ir30 1 0.02274356 0.24153724 0.00000000 1.0 Ir Ir31 1 0.97840798 0.75855295 0.00000000 1.0 Ir Ir32 1 0.24596761 0.97953303 0.00000000 1.0 Ir Ir33 1 0.52046697 0.25403239 0.00000000 1.0 Ir Ir34 1 0.75736731 0.02362718 0.00000000 1.0 Ir Ir35 1 0.47637282 0.74263269 0.00000000 1.0 Ir Ir36 1 0.74144705 0.52159202 0.00000000 1.0 Ir Ir37 1 0.25846276 0.47725644 0.00000000 1.0