# generated using pymatgen data_HfTa9S16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64996697 _cell_length_b 6.64996582 _cell_length_c 12.66088451 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001067 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfTa9S16 _chemical_formula_sum 'Hf1 Ta9 S16' _cell_volume 484.87917720 _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 Hf Hf0 1 0.00000000 0.00000000 0.50000000 1.0 Ta Ta1 1 0.50561938 0.49438062 0.75298751 1.0 Ta Ta2 1 0.01123677 0.50561938 0.24701249 1.0 Ta Ta3 1 0.49438062 0.98876323 0.24701249 1.0 Ta Ta4 1 0.50561938 0.01123677 0.75298751 1.0 Ta Ta5 1 0.98876323 0.49438062 0.75298751 1.0 Ta Ta6 1 0.49438062 0.50561938 0.24701249 1.0 Ta Ta7 1 0.00000000 0.00000000 0.75193469 1.0 Ta Ta8 1 0.00000000 0.00000000 0.24806531 1.0 Ta Ta9 1 0.00000000 0.00000000 0.00000000 1.0 S S10 1 0.83148512 0.16851488 0.37214930 1.0 S S11 1 0.83148512 0.66297124 0.37214930 1.0 S S12 1 0.33702876 0.16851488 0.37214930 1.0 S S13 1 0.66559406 0.83279653 0.87658192 1.0 S S14 1 0.16851488 0.33702876 0.62785070 1.0 S S15 1 0.16720347 0.83279653 0.87658192 1.0 S S16 1 0.16720347 0.33440594 0.87658192 1.0 S S17 1 0.83279653 0.16720347 0.12341808 1.0 S S18 1 0.33440594 0.16720347 0.12341808 1.0 S S19 1 0.66297124 0.83148512 0.62785070 1.0 S S20 1 0.33333300 0.66666700 0.12101286 1.0 S S21 1 0.66666700 0.33333300 0.62676411 1.0 S S22 1 0.66666700 0.33333300 0.87898714 1.0 S S23 1 0.33333300 0.66666700 0.37323589 1.0 S S24 1 0.83279653 0.66559406 0.12341808 1.0 S S25 1 0.16851488 0.83148512 0.62785070 1.0