# generated using pymatgen data_TiNb4(SeS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76214601 _cell_length_b 6.76214597 _cell_length_c 12.33201070 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000506 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb4(SeS3)2 _chemical_formula_sum 'Ti2 Nb8 Se4 S12' _cell_volume 488.35269351 _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 Ti Ti0 1 0.00000000 0.00000000 0.50000000 1.0 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1.0 Nb Nb2 1 0.00000000 0.00000000 0.25000000 1.0 Nb Nb3 1 0.00000000 0.00000000 0.75000000 1.0 Nb Nb4 1 0.50221836 0.49778164 0.25000000 1.0 Nb Nb5 1 0.50221836 0.00443673 0.25000000 1.0 Nb Nb6 1 0.99556327 0.49778164 0.25000000 1.0 Nb Nb7 1 0.49778164 0.50221836 0.75000000 1.0 Nb Nb8 1 0.49778164 0.99556327 0.75000000 1.0 Nb Nb9 1 0.00443673 0.50221836 0.75000000 1.0 Se Se10 1 0.33333300 0.66666700 0.88888328 1.0 Se Se11 1 0.66666700 0.33333300 0.11111672 1.0 Se Se12 1 0.66666700 0.33333300 0.38888328 1.0 Se Se13 1 0.33333300 0.66666700 0.61111672 1.0 S S14 1 0.16568138 0.83431862 0.37790773 1.0 S S15 1 0.16568138 0.33136176 0.37790773 1.0 S S16 1 0.66863824 0.83431862 0.37790773 1.0 S S17 1 0.83431862 0.16568138 0.62209227 1.0 S S18 1 0.83431862 0.66863824 0.62209227 1.0 S S19 1 0.33136176 0.16568138 0.62209227 1.0 S S20 1 0.83431862 0.16568138 0.87790773 1.0 S S21 1 0.83431862 0.66863824 0.87790773 1.0 S S22 1 0.33136176 0.16568138 0.87790773 1.0 S S23 1 0.16568138 0.83431862 0.12209227 1.0 S S24 1 0.16568138 0.33136176 0.12209227 1.0 S S25 1 0.66863824 0.83431862 0.12209227 1.0