data_[Ta2Fe12B12]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.2041]
_cell_length_b [7.2171]
_cell_length_c [7.2925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ta(FeB)6]
_chemical_formula_sum '[Ta2 Fe12 B12]'
_cell_volume [221.2650]
_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  2  0.0000  0.0000  0.0000  1
  Fe  Fe1  4  0.0000  0.0000  0.3478  1
  Fe  Fe2  4  0.0000  0.3426  0.0000  1
  Fe  Fe3  4  0.0000  0.5000  0.3100  1
  B  B4  8  0.2500  0.2500  0.2500  1
  B  B5  4  0.0000  0.2697  0.5000  1
]