# generated using pymatgen data_Sc4Si7Ni12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.56454592 _cell_length_b 11.56454592 _cell_length_c 11.56454592 _cell_angle_alpha 139.51958708 _cell_angle_beta 116.13449181 _cell_angle_gamma 78.39826175 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc4Si7Ni12 _chemical_formula_sum 'Sc12 Si21 Ni36' _cell_volume 877.27624588 _cell_formula_units_Z 3 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 0.80903400 0.30903400 0.50000000 1.0 Sc Sc1 1 0.19096600 0.69096600 0.50000000 1.0 Sc Sc2 1 0.46945200 0.28550200 0.18394900 1.0 Sc Sc3 1 0.37081800 0.87081800 0.50000000 1.0 Sc Sc4 1 0.53054800 0.71449800 0.81605100 1.0 Sc Sc5 1 0.62918200 0.12918200 0.50000000 1.0 Sc Sc6 1 0.18140300 0.79583300 0.97723600 1.0 Sc Sc7 1 0.89844700 0.71449800 0.18394900 1.0 Sc Sc8 1 0.81859700 0.20416700 0.02276400 1.0 Sc Sc9 1 0.10155300 0.28550200 0.81605100 1.0 Sc Sc10 1 0.18140300 0.20416700 0.38557000 1.0 Sc Sc11 1 0.81859700 0.79583300 0.61443000 1.0 Si Si12 1 0.33152400 0.50904200 0.17751800 1.0 Si Si13 1 0.50000000 0.76761700 0.26761700 1.0 Si Si14 1 0.67679300 0.10221600 0.09188100 1.0 Si Si15 1 0.67410200 0.50000000 0.17410200 1.0 Si Si16 1 0.16630300 0.88341600 0.28288700 1.0 Si Si17 1 0.33152400 0.15400600 0.82248200 1.0 Si Si18 1 0.01033500 0.10221600 0.42542300 1.0 Si Si19 1 0.60052900 0.88341600 0.71711300 1.0 Si Si20 1 0.32320700 0.41508800 0.42542300 1.0 Si Si21 1 0.39947100 0.11658400 0.28288700 1.0 Si Si22 1 0.66847600 0.49095800 0.82248200 1.0 Si Si23 1 0.50000000 0.23238300 0.73238300 1.0 Si Si24 1 0.67679300 0.58491200 0.57457700 1.0 Si Si25 1 0.00000000 0.00000000 0.00000000 1.0 Si Si26 1 0.32320700 0.89778400 0.90811900 1.0 Si Si27 1 0.98966500 0.41508800 0.09188100 1.0 Si Si28 1 0.83369700 0.11658400 0.71711300 1.0 Si Si29 1 0.66847600 0.84599400 0.17751800 1.0 Si Si30 1 0.98966500 0.89778400 0.57457700 1.0 Si Si31 1 0.01033500 0.58491200 0.90811900 1.0 Si Si32 1 0.32589800 0.50000000 0.82589800 1.0 Ni Ni33 1 0.26840400 0.63958500 0.07602900 1.0 Ni Ni34 1 0.43644500 0.80762500 0.07602900 1.0 Ni Ni35 1 0.98682900 0.88722700 0.09960200 1.0 Ni Ni36 1 0.21237500 0.11277300 0.09960200 1.0 Ni Ni37 1 0.73159600 0.80762500 0.37118000 1.0 Ni Ni38 1 0.43644500 0.36041500 0.62882000 1.0 Ni Ni39 1 0.20980400 0.37735700 0.16755400 1.0 Ni Ni40 1 0.56355500 0.63958500 0.37118000 1.0 Ni Ni41 1 0.20980400 0.04225000 0.83244600 1.0 Ni Ni42 1 0.61834100 0.00000000 0.61834100 1.0 Ni Ni43 1 0.01317100 0.11277300 0.90039800 1.0 Ni Ni44 1 0.09530200 0.41953100 0.67577100 1.0 Ni Ni45 1 0.07468500 0.79482100 0.72013600 1.0 Ni Ni46 1 0.56878900 0.56878900 0.00000000 1.0 Ni Ni47 1 0.12608100 0.61207400 0.17382700 1.0 Ni Ni48 1 0.26840400 0.19237500 0.62882000 1.0 Ni Ni49 1 0.38165900 0.00000000 0.38165900 1.0 Ni Ni50 1 0.90469800 0.58046900 0.32422900 1.0 Ni Ni51 1 0.79019600 0.62264300 0.83244600 1.0 Ni Ni52 1 0.78762500 0.88722700 0.90039800 1.0 Ni Ni53 1 0.43824700 0.61207400 0.48599300 1.0 Ni Ni54 1 0.25624000 0.58046900 0.67577100 1.0 Ni Ni55 1 0.43824700 0.95225400 0.82617300 1.0 Ni Ni56 1 0.79019600 0.95775000 0.16755400 1.0 Ni Ni57 1 0.43121100 0.43121100 0.00000000 1.0 Ni Ni58 1 0.87391900 0.04774600 0.48599300 1.0 Ni Ni59 1 0.92531500 0.20517900 0.27986400 1.0 Ni Ni60 1 0.56355500 0.19237500 0.92397100 1.0 Ni Ni61 1 0.56175300 0.04774600 0.17382700 1.0 Ni Ni62 1 0.56175300 0.38792600 0.51400700 1.0 Ni Ni63 1 0.73159600 0.36041500 0.92397100 1.0 Ni Ni64 1 0.12608100 0.95225400 0.51400700 1.0 Ni Ni65 1 0.07468500 0.35454900 0.27986400 1.0 Ni Ni66 1 0.87391900 0.38792600 0.82617300 1.0 Ni Ni67 1 0.74376000 0.41953100 0.32422900 1.0 Ni Ni68 1 0.92531500 0.64545100 0.72013600 1.0