# generated using pymatgen data_NbCr3(CuS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38931200 _cell_length_b 11.07900300 _cell_length_c 12.44061800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCr3(CuS4)2 _chemical_formula_sum 'Nb2 Cr6 Cu4 S16' _cell_volume 467.14766685 _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 Nb Nb0 1 0.00000000 0.83596200 0.57246400 1.0 Nb Nb1 1 0.50000000 0.16403800 0.07246400 1.0 Cr Cr2 1 0.50000000 0.68529900 0.88525900 1.0 Cr Cr3 1 0.00000000 0.80292400 0.11956000 1.0 Cr Cr4 1 0.00000000 0.31470100 0.38525900 1.0 Cr Cr5 1 0.50000000 0.19707600 0.61956000 1.0 Cr Cr6 1 0.50000000 0.67189000 0.41634400 1.0 Cr Cr7 1 0.00000000 0.32811000 0.91634400 1.0 Cu Cu8 1 0.50000000 0.46695600 0.68322400 1.0 Cu Cu9 1 0.00000000 0.03754900 0.33820700 1.0 Cu Cu10 1 0.00000000 0.53304400 0.18322400 1.0 Cu Cu11 1 0.50000000 0.96245100 0.83820700 1.0 S S12 1 0.00000000 0.69996800 0.29035000 1.0 S S13 1 0.50000000 0.80492800 0.71575000 1.0 S S14 1 0.50000000 0.30003200 0.79035000 1.0 S S15 1 0.00000000 0.19507200 0.21575000 1.0 S S16 1 0.50000000 0.65357800 0.07281900 1.0 S S17 1 0.00000000 0.83276000 0.93307100 1.0 S S18 1 0.00000000 0.34642200 0.57281900 1.0 S S19 1 0.50000000 0.16724000 0.43307100 1.0 S S20 1 0.00000000 0.62297800 0.54629100 1.0 S S21 1 0.50000000 0.88528200 0.43225500 1.0 S S22 1 0.50000000 0.37702200 0.04629100 1.0 S S23 1 0.00000000 0.11471800 0.93225500 1.0 S S24 1 0.00000000 0.54338600 0.83925100 1.0 S S25 1 0.50000000 0.94495000 0.15515600 1.0 S S26 1 0.50000000 0.45661400 0.33925100 1.0 S S27 1 0.00000000 0.05505000 0.65515600 1.0