# generated using pymatgen data_Ta20Te5S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.64165808 _cell_length_b 10.64165808 _cell_length_c 10.55009723 _cell_angle_alpha 76.52215828 _cell_angle_beta 76.52215828 _cell_angle_gamma 85.12366654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta20Te5S3 _chemical_formula_sum 'Ta40 Te10 S6' _cell_volume 1129.24959346 _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 Ta Ta0 1 0.18662900 0.97533800 0.77292900 1.0 Ta Ta1 1 0.81337100 0.02466200 0.22707100 1.0 Ta Ta2 1 0.02466200 0.81337100 0.72707100 1.0 Ta Ta3 1 0.97533800 0.18662900 0.27292900 1.0 Ta Ta4 1 0.34931000 0.13510300 0.82984400 1.0 Ta Ta5 1 0.65069000 0.86489700 0.17015600 1.0 Ta Ta6 1 0.86489700 0.65069000 0.67015600 1.0 Ta Ta7 1 0.13510300 0.34931000 0.32984400 1.0 Ta Ta8 1 0.74819300 0.09711200 0.97262900 1.0 Ta Ta9 1 0.25180700 0.90288800 0.02737100 1.0 Ta Ta10 1 0.90288800 0.25180700 0.52737100 1.0 Ta Ta11 1 0.09711200 0.74819300 0.47262900 1.0 Ta Ta12 1 0.30125600 0.81023100 0.59403800 1.0 Ta Ta13 1 0.69874400 0.18976900 0.40596200 1.0 Ta Ta14 1 0.18976900 0.69874400 0.90596200 1.0 Ta Ta15 1 0.81023100 0.30125600 0.09403800 1.0 Ta Ta16 1 0.39328800 0.07071600 0.54631300 1.0 Ta Ta17 1 0.60671200 0.92928400 0.45368700 1.0 Ta Ta18 1 0.92928400 0.60671200 0.95368700 1.0 Ta Ta19 1 0.07071600 0.39328800 0.04631300 1.0 Ta Ta20 1 0.75339500 0.85528900 0.85624600 1.0 Ta Ta21 1 0.24660500 0.14471100 0.14375400 1.0 Ta Ta22 1 0.14471100 0.24660500 0.64375400 1.0 Ta Ta23 1 0.85528900 0.75339500 0.35624600 1.0 Ta Ta24 1 0.87240600 0.96100600 0.50897000 1.0 Ta Ta25 1 0.12759400 0.03899400 0.49103000 1.0 Ta Ta26 1 0.03899400 0.12759400 0.99103000 1.0 Ta Ta27 1 0.96100600 0.87240600 0.00897000 1.0 Ta Ta28 1 0.44527400 0.87142100 0.77917300 1.0 Ta Ta29 1 0.55472600 0.12857900 0.22082700 1.0 Ta Ta30 1 0.12857900 0.55472600 0.72082700 1.0 Ta Ta31 1 0.87142100 0.44527400 0.27917300 1.0 Ta Ta32 1 0.93611600 0.06388400 0.75000000 1.0 Ta Ta33 1 0.06388400 0.93611600 0.25000000 1.0 Ta Ta34 1 0.64582400 0.06852500 0.69804000 1.0 Ta Ta35 1 0.35417600 0.93147500 0.30196000 1.0 Ta Ta36 1 0.93147500 0.35417600 0.80196000 1.0 Ta Ta37 1 0.06852500 0.64582400 0.19804000 1.0 Ta Ta38 1 0.50000000 0.00000000 0.00000000 1.0 Ta Ta39 1 0.00000000 0.50000000 0.50000000 1.0 Te Te40 1 0.48656100 0.26721000 0.97548700 1.0 Te Te41 1 0.51343900 0.73279000 0.02451300 1.0 Te Te42 1 0.73279000 0.51343900 0.52451300 1.0 Te Te43 1 0.26721000 0.48656100 0.47548700 1.0 Te Te44 1 0.40448000 0.59552000 0.75000000 1.0 Te Te45 1 0.59552000 0.40448000 0.25000000 1.0 Te Te46 1 0.49473300 0.28743500 0.59841800 1.0 Te Te47 1 0.50526700 0.71256500 0.40158200 1.0 Te Te48 1 0.71256500 0.50526700 0.90158200 1.0 Te Te49 1 0.28743500 0.49473300 0.09841800 1.0 S S50 1 0.68044400 0.81992400 0.65980100 1.0 S S51 1 0.31955600 0.18007600 0.34019900 1.0 S S52 1 0.18007600 0.31955600 0.84019900 1.0 S S53 1 0.81992400 0.68044400 0.15980100 1.0 S S54 1 0.75861500 0.24138500 0.75000000 1.0 S S55 1 0.24138500 0.75861500 0.25000000 1.0