# generated using pymatgen data_Ta8NiSe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47845400 _cell_length_b 17.03360900 _cell_length_c 22.77369300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta8NiSe8 _chemical_formula_sum 'Ta32 Ni4 Se32' _cell_volume 1349.35555202 _cell_formula_units_Z 4 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 0.75000000 0.04183500 0.95533600 1.0 Ta Ta1 1 0.25000000 0.54183500 0.54466400 1.0 Ta Ta2 1 0.75000000 0.20860000 0.33349200 1.0 Ta Ta3 1 0.25000000 0.05235800 0.74583600 1.0 Ta Ta4 1 0.25000000 0.44764200 0.24583600 1.0 Ta Ta5 1 0.75000000 0.45816500 0.45533600 1.0 Ta Ta6 1 0.75000000 0.19750700 0.55322500 1.0 Ta Ta7 1 0.25000000 0.15824700 0.87572100 1.0 Ta Ta8 1 0.25000000 0.95816500 0.04466400 1.0 Ta Ta9 1 0.75000000 0.81779100 0.55769100 1.0 Ta Ta10 1 0.75000000 0.84175300 0.12427900 1.0 Ta Ta11 1 0.25000000 0.70860000 0.16650800 1.0 Ta Ta12 1 0.75000000 0.94764200 0.25416400 1.0 Ta Ta13 1 0.25000000 0.69750700 0.94677500 1.0 Ta Ta14 1 0.25000000 0.18220900 0.44230900 1.0 Ta Ta15 1 0.25000000 0.06153900 0.31553000 1.0 Ta Ta16 1 0.75000000 0.68220900 0.05769100 1.0 Ta Ta17 1 0.75000000 0.66393300 0.48238800 1.0 Ta Ta18 1 0.25000000 0.43846100 0.81553000 1.0 Ta Ta19 1 0.75000000 0.93846100 0.68447000 1.0 Ta Ta20 1 0.75000000 0.56153900 0.18447000 1.0 Ta Ta21 1 0.75000000 0.65824700 0.62427900 1.0 Ta Ta22 1 0.75000000 0.55235800 0.75416400 1.0 Ta Ta23 1 0.25000000 0.79140000 0.66650800 1.0 Ta Ta24 1 0.25000000 0.33606700 0.51761200 1.0 Ta Ta25 1 0.25000000 0.34175300 0.37572100 1.0 Ta Ta26 1 0.25000000 0.80249300 0.44677500 1.0 Ta Ta27 1 0.75000000 0.29140000 0.83349200 1.0 Ta Ta28 1 0.25000000 0.31779100 0.94230900 1.0 Ta Ta29 1 0.25000000 0.16393300 0.01761200 1.0 Ta Ta30 1 0.75000000 0.30249300 0.05322500 1.0 Ta Ta31 1 0.75000000 0.83606700 0.98238800 1.0 Ni Ni32 1 0.25000000 0.70927200 0.55435000 1.0 Ni Ni33 1 0.75000000 0.29072800 0.44565000 1.0 Ni Ni34 1 0.25000000 0.79072800 0.05435000 1.0 Ni Ni35 1 0.75000000 0.20927200 0.94565000 1.0 Se Se36 1 0.75000000 0.09036900 0.66544300 1.0 Se Se37 1 0.75000000 0.71304200 0.73134000 1.0 Se Se38 1 0.75000000 0.39566700 0.73690300 1.0 Se Se39 1 0.25000000 0.93159600 0.92638500 1.0 Se Se40 1 0.25000000 0.95016300 0.16235800 1.0 Se Se41 1 0.25000000 0.59036900 0.83455700 1.0 Se Se42 1 0.25000000 0.90963100 0.33455700 1.0 Se Se43 1 0.75000000 0.40963100 0.16544300 1.0 Se Se44 1 0.25000000 0.41222900 0.03113400 1.0 Se Se45 1 0.25000000 0.54983700 0.66235800 1.0 Se Se46 1 0.25000000 0.57560400 0.09782100 1.0 Se Se47 1 0.75000000 0.78695800 0.23134000 1.0 Se Se48 1 0.25000000 0.60433300 0.26309700 1.0 Se Se49 1 0.25000000 0.28695800 0.26866000 1.0 Se Se50 1 0.25000000 0.89566700 0.76309700 1.0 Se Se51 1 0.75000000 0.91222900 0.46886600 1.0 Se Se52 1 0.75000000 0.58777100 0.96886600 1.0 Se Se53 1 0.75000000 0.10433300 0.23690300 1.0 Se Se54 1 0.75000000 0.45016300 0.33764200 1.0 Se Se55 1 0.25000000 0.23187800 0.12037600 1.0 Se Se56 1 0.25000000 0.26812200 0.62037600 1.0 Se Se57 1 0.75000000 0.04983700 0.83764200 1.0 Se Se58 1 0.25000000 0.92439600 0.59782100 1.0 Se Se59 1 0.25000000 0.56840400 0.42638500 1.0 Se Se60 1 0.25000000 0.21304200 0.76866000 1.0 Se Se61 1 0.75000000 0.43159600 0.57361500 1.0 Se Se62 1 0.75000000 0.42439600 0.90217900 1.0 Se Se63 1 0.25000000 0.08777100 0.53113400 1.0 Se Se64 1 0.75000000 0.06840400 0.07361500 1.0 Se Se65 1 0.75000000 0.73187800 0.37962400 1.0 Se Se66 1 0.75000000 0.76812200 0.87962400 1.0 Se Se67 1 0.75000000 0.07560400 0.40217900 1.0