# generated using pymatgen data_NbCr3(CuS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36819900 _cell_length_b 7.16894900 _cell_length_c 12.00123300 _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 547.89581675 _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 0.71350200 0.00000000 0.32704900 1.0 Nb Nb1 1 0.28649800 0.50000000 0.82704900 1.0 Cr Cr2 1 0.74416200 0.50000000 0.72909300 1.0 Cr Cr3 1 0.25583800 0.00000000 0.22909300 1.0 Cr Cr4 1 0.85051700 0.00000000 0.05105700 1.0 Cr Cr5 1 0.66359500 0.50000000 0.02196500 1.0 Cr Cr6 1 0.14948300 0.50000000 0.55105700 1.0 Cr Cr7 1 0.33640500 0.00000000 0.52196500 1.0 Cu Cu8 1 0.97403600 0.00000000 0.64300800 1.0 Cu Cu9 1 0.61028000 0.50000000 0.39228500 1.0 Cu Cu10 1 0.02596400 0.50000000 0.14300800 1.0 Cu Cu11 1 0.38972000 0.00000000 0.89228500 1.0 S S12 1 0.95690800 0.20541300 0.17822600 1.0 S S13 1 0.51778700 0.25270200 0.79209500 1.0 S S14 1 0.04309200 0.29458700 0.67822600 1.0 S S15 1 0.48221300 0.24729800 0.29209500 1.0 S S16 1 0.48221300 0.75270200 0.29209500 1.0 S S17 1 0.04309200 0.70541300 0.67822600 1.0 S S18 1 0.51778700 0.74729800 0.79209500 1.0 S S19 1 0.95690800 0.79458700 0.17822600 1.0 S S20 1 0.68763700 0.00000000 0.52782600 1.0 S S21 1 0.96575200 0.50000000 0.40427300 1.0 S S22 1 0.31236300 0.50000000 0.02782600 1.0 S S23 1 0.03424800 0.00000000 0.90427300 1.0 S S24 1 0.92351200 0.50000000 0.89668700 1.0 S S25 1 0.50999400 0.00000000 0.06611600 1.0 S S26 1 0.07648800 0.00000000 0.39668700 1.0 S S27 1 0.49000600 0.50000000 0.56611600 1.0