data_[Ta12Nb4Fe2]
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 [Amm2]
_cell_length_a [2.9953]
_cell_length_b [14.3909]
_cell_length_c [7.4924]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ta6Nb2Fe]
_chemical_formula_sum '[Ta12 Nb4 Fe2]'
_cell_volume [322.9677]
_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  4  0.0000  0.1308  0.8738  1
  Ta  Ta1  4  0.5000  0.1705  0.2063  1
  Ta  Ta2  2  0.0000  0.0000  0.2394  1
  Ta  Ta3  2  0.5000  0.0000  0.5814  1
  Nb  Nb4  4  0.0000  0.1746  0.5259  1
  Fe  Fe5  2  0.5000  0.0000  0.9674  1
]