# generated using pymatgen data_TiNb9S16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71059127 _cell_length_b 6.71058950 _cell_length_c 12.49326649 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000377 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb9S16 _chemical_formula_sum 'Ti1 Nb9 S16' _cell_volume 487.22333434 _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 Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0 Nb Nb1 1 0.00000000 0.00000000 0.24539485 1.0 Nb Nb2 1 0.00000000 0.00000000 0.75460515 1.0 Nb Nb3 1 0.50550026 0.49449974 0.24561604 1.0 Nb Nb4 1 0.50550026 0.01100152 0.24561604 1.0 Nb Nb5 1 0.98899848 0.49449974 0.24561604 1.0 Nb Nb6 1 0.49449974 0.50550026 0.75438396 1.0 Nb Nb7 1 0.49449974 0.98899848 0.75438396 1.0 Nb Nb8 1 0.01100152 0.50550026 0.75438396 1.0 Nb Nb9 1 0.00000000 0.00000000 0.50000000 1.0 S S10 1 0.33333300 0.66666700 0.88154282 1.0 S S11 1 0.66666700 0.33333300 0.11845718 1.0 S S12 1 0.66666700 0.33333300 0.37357703 1.0 S S13 1 0.33333300 0.66666700 0.62642297 1.0 S S14 1 0.16713820 0.83286180 0.37138087 1.0 S S15 1 0.16713820 0.33427640 0.37138087 1.0 S S16 1 0.66572360 0.83286180 0.37138087 1.0 S S17 1 0.83286180 0.16713820 0.62861913 1.0 S S18 1 0.83286180 0.66572360 0.62861913 1.0 S S19 1 0.33427640 0.16713820 0.62861913 1.0 S S20 1 0.83326207 0.16673793 0.88087361 1.0 S S21 1 0.83326207 0.66652414 0.88087361 1.0 S S22 1 0.33347586 0.16673793 0.88087361 1.0 S S23 1 0.16673793 0.83326207 0.11912639 1.0 S S24 1 0.16673793 0.33347586 0.11912639 1.0 S S25 1 0.66652414 0.83326207 0.11912639 1.0