# generated using pymatgen data_YNb8NiS16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73295641 _cell_length_b 6.73295566 _cell_length_c 12.86869722 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000859 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNb8NiS16 _chemical_formula_sum 'Y1 Nb8 Ni1 S16' _cell_volume 505.21557912 _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 Y Y0 1 0.00000000 0.00000000 0.50000000 1.0 Nb Nb1 1 0.50648706 0.49351294 0.76904165 1.0 Nb Nb2 1 0.01297312 0.50648706 0.23095835 1.0 Nb Nb3 1 0.49351294 0.98702688 0.23095835 1.0 Nb Nb4 1 0.50648706 0.01297312 0.76904165 1.0 Nb Nb5 1 0.98702688 0.49351294 0.76904165 1.0 Nb Nb6 1 0.49351294 0.50648706 0.23095835 1.0 Nb Nb7 1 0.00000000 0.00000000 0.76724067 1.0 Nb Nb8 1 0.00000000 0.00000000 0.23275933 1.0 Ni Ni9 1 0.00000000 0.00000000 0.00000000 1.0 S S10 1 0.83154356 0.16845644 0.35347009 1.0 S S11 1 0.83154356 0.66308712 0.35347009 1.0 S S12 1 0.33691288 0.16845644 0.35347009 1.0 S S13 1 0.66650390 0.83325195 0.88861436 1.0 S S14 1 0.16845644 0.33691288 0.64652991 1.0 S S15 1 0.16674805 0.83325195 0.88861436 1.0 S S16 1 0.16674805 0.33349610 0.88861436 1.0 S S17 1 0.83325195 0.16674805 0.11138564 1.0 S S18 1 0.33349610 0.16674805 0.11138564 1.0 S S19 1 0.66308712 0.83154356 0.64652991 1.0 S S20 1 0.33333300 0.66666700 0.10811585 1.0 S S21 1 0.66666700 0.33333300 0.64346086 1.0 S S22 1 0.66666700 0.33333300 0.89188415 1.0 S S23 1 0.33333300 0.66666700 0.35653914 1.0 S S24 1 0.83325195 0.66650390 0.11138564 1.0 S S25 1 0.16845644 0.83154356 0.64652991 1.0