data_[Ta6As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.5806]
_cell_length_b [18.9742]
_cell_length_c [18.9742]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ta3As4]
_chemical_formula_sum '[Ta6 As8]'
_cell_volume [1739.9572]
_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  0.0067  0.4532  0.3707  1
  Ta  Ta1  1  0.1226  0.5199  0.6061  1
  Ta  Ta2  1  0.3166  0.5780  0.5160  1
  Ta  Ta3  1  0.5235  0.4573  0.3729  1
  Ta  Ta4  1  0.5852  0.5790  0.6457  1
  Ta  Ta5  1  0.6740  0.4346  0.5202  1
  As  As6  1  0.2234  0.6771  0.6675  1
  As  As7  1  0.2302  0.4067  0.4593  1
  As  As8  1  0.2593  0.5603  0.3508  1
  As  As9  1  0.4145  0.4404  0.6472  1
  As  As10  1  0.7412  0.3308  0.3512  1
  As  As11  1  0.7824  0.5196  0.3010  1
  As  As12  1  0.7923  0.5658  0.5087  1
  As  As13  1  0.8281  0.4772  0.6825  1
]