data_[Ta1Cr1Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cr  1.6600  1.4000  0.9400
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.6004]
_cell_length_b [4.1509]
_cell_length_c [4.9343]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.4762]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [TaCrFe2]
_chemical_formula_sum '[Ta1 Cr1 Fe2]'
_cell_volume [52.5337]
_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  0.4931  0.0000  0.4926  1
  Cr  Cr1  1  0.2473  0.5000  0.7763  1
  Fe  Fe2  1  0.7634  0.5000  0.2385  1
  Fe  Fe3  1  0.9961  0.0000  0.9927  1
]