data_[Ta12V2Fe2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  V  1.6300  1.3500  0.7775
  Fe  1.8300  1.4000  0.8525
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.5232]
_cell_length_b [4.5232]
_cell_length_c [13.0215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ta6VFe]
_chemical_formula_sum '[Ta12 V2 Fe2]'
_cell_volume [266.4149]
_cell_formula_units_Z [2]
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  0.5000  0.1174  1
  Ta  Ta1  4  0.0000  0.0000  0.2470  1
  V  V2  2  0.0000  0.0000  0.0000  1
  Fe  Fe3  2  0.0000  0.0000  0.5000  1
]