data_[Ta6As6]
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 [Pcc2]
_cell_length_a [2.8967]
_cell_length_b [20.4848]
_cell_length_c [10.0576]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [27]
_chemical_formula_structural [TaAs]
_chemical_formula_sum '[Ta6 As6]'
_cell_volume [596.8004]
_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  4  0.3360  0.3950  0.4472  1
  Ta  Ta1  2  0.0000  0.5000  0.0916  1
  As  As2  4  0.1549  0.3661  0.1616  1
  As  As3  2  0.0000  0.5000  0.3382  1
]