data_[Ta2As3]
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 [Pm]
_cell_length_a [17.0259]
_cell_length_b [4.5104]
_cell_length_c [17.0259]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ta2As3]
_chemical_formula_sum '[Ta2 As3]'
_cell_volume [1132.3175]
_cell_formula_units_Z [1]
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  0.0632  0.0000  0.5614  1
  Ta  Ta1  1  0.9702  0.5000  0.4625  1
  As  As2  1  0.0891  0.5000  0.6351  1
  As  As3  1  0.8870  0.0000  0.4553  1
  As  As4  1  0.9905  0.0000  0.3857  1
]