data_[Ta1Re1As1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Re  1.9000  1.3500  0.7125
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [2.9893]
_cell_length_b [2.9893]
_cell_length_c [6.3403]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TaReAs]
_chemical_formula_sum '[Ta1 Re1 As1]'
_cell_volume [49.0654]
_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  0.6667  0.3333  0.6668  1
  Re  Re1  1  0.0000  0.0000  0.3173  1
  As  As2  1  0.3333  0.6667  0.0159  1
]