# generated using pymatgen data_Ta6Te3S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.20485900 _cell_length_b 10.38834921 _cell_length_c 13.89199547 _cell_angle_alpha 79.41306578 _cell_angle_beta 81.36257896 _cell_angle_gamma 86.16701333 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta6Te3S _chemical_formula_sum 'Ta36 Te18 S6' _cell_volume 1430.05704804 _cell_formula_units_Z 6 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 0.23780600 0.44302900 0.46672900 1.0 Ta Ta1 1 0.35326400 0.25208700 0.03583700 1.0 Ta Ta2 1 0.26313400 0.47509000 0.66292100 1.0 Ta Ta3 1 0.28883200 0.71980700 0.47506900 1.0 Ta Ta4 1 0.36545200 0.14411900 0.24920400 1.0 Ta Ta5 1 0.36884700 0.43359100 0.19163200 1.0 Ta Ta6 1 0.38248600 0.00070100 0.46243000 1.0 Ta Ta7 1 0.33544600 0.21469600 0.79260400 1.0 Ta Ta8 1 0.43102600 0.74012400 0.10735300 1.0 Ta Ta9 1 0.39642300 0.86979800 0.27922900 1.0 Ta Ta10 1 0.35625400 0.46519300 0.85412700 1.0 Ta Ta11 1 0.42851200 0.23406800 0.56847400 1.0 Ta Ta12 1 0.50000000 0.50000000 0.00000000 1.0 Ta Ta13 1 0.38498000 0.97993000 0.69154100 1.0 Ta Ta14 1 0.47148800 0.59778800 0.31164500 1.0 Ta Ta15 1 0.55017000 0.00948700 0.09219300 1.0 Ta Ta16 1 0.40101100 0.74233800 0.86379900 1.0 Ta Ta17 1 0.44225500 0.70733400 0.64577500 1.0 Ta Ta18 1 0.50000000 0.50000000 0.50000000 1.0 Ta Ta19 1 0.55774500 0.29266600 0.35422500 1.0 Ta Ta20 1 0.59898900 0.25766200 0.13620100 1.0 Ta Ta21 1 0.44983000 0.99051300 0.90780700 1.0 Ta Ta22 1 0.52851200 0.40221200 0.68835500 1.0 Ta Ta23 1 0.61502000 0.02007000 0.30845900 1.0 Ta Ta24 1 0.57148800 0.76593200 0.43152600 1.0 Ta Ta25 1 0.64374600 0.53480700 0.14587300 1.0 Ta Ta26 1 0.60357700 0.13020200 0.72077100 1.0 Ta Ta27 1 0.56897400 0.25987600 0.89264700 1.0 Ta Ta28 1 0.66455400 0.78530400 0.20739600 1.0 Ta Ta29 1 0.61751400 0.99929900 0.53757000 1.0 Ta Ta30 1 0.63115300 0.56640900 0.80836800 1.0 Ta Ta31 1 0.63454800 0.85588100 0.75079600 1.0 Ta Ta32 1 0.71116800 0.28019300 0.52493100 1.0 Ta Ta33 1 0.73686600 0.52491000 0.33707900 1.0 Ta Ta34 1 0.64673600 0.74791300 0.96416300 1.0 Ta Ta35 1 0.76219400 0.55697100 0.53327100 1.0 Te Te36 1 0.04320900 0.61223300 0.57362600 1.0 Te Te37 1 0.14014000 0.29467400 0.19040800 1.0 Te Te38 1 0.15301600 0.23866300 0.64414200 1.0 Te Te39 1 0.15332900 0.96808400 0.37412400 1.0 Te Te40 1 0.23618600 0.61441400 0.03182700 1.0 Te Te41 1 0.13220400 0.31291000 0.92574100 1.0 Te Te42 1 0.20262500 0.64042100 0.28926000 1.0 Te Te43 1 0.27107100 0.98265500 0.09405400 1.0 Te Te44 1 0.19322000 0.95987000 0.85838000 1.0 Te Te45 1 0.80678000 0.04013000 0.14162000 1.0 Te Te46 1 0.72892900 0.01734500 0.90594600 1.0 Te Te47 1 0.79737500 0.35957900 0.71074000 1.0 Te Te48 1 0.86779600 0.68709000 0.07425900 1.0 Te Te49 1 0.76381400 0.38558600 0.96817300 1.0 Te Te50 1 0.84667100 0.03191600 0.62587600 1.0 Te Te51 1 0.84698400 0.76133700 0.35585800 1.0 Te Te52 1 0.85986000 0.70532600 0.80959200 1.0 Te Te53 1 0.95679100 0.38776700 0.42637400 1.0 S S54 1 0.23347600 0.64996200 0.76916500 1.0 S S55 1 0.32065900 0.23893800 0.40580200 1.0 S S56 1 0.24852900 0.86648100 0.60353900 1.0 S S57 1 0.75147100 0.13351900 0.39646100 1.0 S S58 1 0.67934100 0.76106200 0.59419800 1.0 S S59 1 0.76652400 0.35003800 0.23083500 1.0