data_[Ta8Nb4Fe4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.0628]
_cell_length_b [10.1994]
_cell_length_c [8.5920]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ta2NbFe]
_chemical_formula_sum '[Ta8 Nb4 Fe4]'
_cell_volume [268.4063]
_cell_formula_units_Z [4]
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  8  0.0000  0.3661  0.5489  1.0
  Nb  Nb1  4  0.0000  0.0806  0.7500  1.0
  Fe  Fe2  4  0.0000  0.2195  0.2500  1.0
]