# generated using pymatgen data_Sc(NbS2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73122617 _cell_length_b 6.73122570 _cell_length_c 12.94213459 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000722 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(NbS2)4 _chemical_formula_sum 'Sc2 Nb8 S16' _cell_volume 507.83759448 _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 Sc Sc0 1 0.00000000 0.00000000 0.50000000 1.0 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1.0 Nb Nb2 1 0.50541768 0.49458232 0.75000000 1.0 Nb Nb3 1 0.01083536 0.50541768 0.25000000 1.0 Nb Nb4 1 0.49458232 0.98916464 0.25000000 1.0 Nb Nb5 1 0.50541768 0.01083536 0.75000000 1.0 Nb Nb6 1 0.98916464 0.49458232 0.75000000 1.0 Nb Nb7 1 0.49458232 0.50541768 0.25000000 1.0 Nb Nb8 1 0.00000000 0.00000000 0.75000000 1.0 Nb Nb9 1 0.00000000 0.00000000 0.25000000 1.0 S S10 1 0.83225621 0.16774379 0.37122256 1.0 S S11 1 0.83225621 0.66451342 0.37122256 1.0 S S12 1 0.33548658 0.16774379 0.37122256 1.0 S S13 1 0.66451342 0.83225621 0.87122256 1.0 S S14 1 0.16774379 0.33548658 0.62877744 1.0 S S15 1 0.16774379 0.83225621 0.87122256 1.0 S S16 1 0.16774379 0.33548658 0.87122256 1.0 S S17 1 0.83225621 0.16774379 0.12877744 1.0 S S18 1 0.33548658 0.16774379 0.12877744 1.0 S S19 1 0.66451342 0.83225621 0.62877744 1.0 S S20 1 0.33333300 0.66666700 0.12718171 1.0 S S21 1 0.66666700 0.33333300 0.62718171 1.0 S S22 1 0.66666700 0.33333300 0.87281829 1.0 S S23 1 0.33333300 0.66666700 0.37281829 1.0 S S24 1 0.83225621 0.66451342 0.12877744 1.0 S S25 1 0.16774379 0.83225621 0.62877744 1.0