data_[Ta2Fe1Re1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.2341]
_cell_length_b [4.3167]
_cell_length_c [4.5007]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ta2FeRe]
_chemical_formula_sum '[Ta2 Fe1 Re1]'
_cell_volume [62.8324]
_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  0.0000  0.0000  0.0000  1
  Ta  Ta1  1  0.5000  0.0000  0.5000  1
  Fe  Fe2  1  0.5000  0.5000  0.0000  1
  Re  Re3  1  0.0000  0.5000  0.5000  1
]