data_[Ta12As12]
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 [P6]
_cell_length_a [9.3468]
_cell_length_b [9.3468]
_cell_length_c [18.7126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [168]
_chemical_formula_structural [TaAs]
_chemical_formula_sum '[Ta12 As12]'
_cell_volume [1415.7518]
_cell_formula_units_Z [12]
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  6  0.1521  0.3522  0.5448  1
  Ta  Ta1  3  0.0000  0.5000  0.4583  1
  Ta  Ta2  2  0.3333  0.6667  0.4521  1
  Ta  Ta3  1  0.0000  0.0000  0.4385  1
  As  As4  6  0.1775  0.8221  0.4064  1
  As  As5  3  0.0000  0.5000  0.6048  1
  As  As6  2  0.3333  0.6667  0.5919  1
  As  As7  1  0.0000  0.0000  0.5775  1
]