data_[Fe12B4W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  B  2.0400  0.8500  0.4100
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.3041]
_cell_length_b [3.0635]
_cell_length_c [9.7425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Fe3BW]
_chemical_formula_sum '[Fe12 B4 W4]'
_cell_volume [218.0036]
_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
[
  Fe  Fe0  4  0.0527  0.2500  0.4161  1.0
  Fe  Fe1  4  0.0941  0.7500  0.2232  1.0
  Fe  Fe2  4  0.1583  0.7500  0.7845  1.0
  B  B3  4  0.1399  0.2500  0.6294  1.0
  W  W4  4  0.1667  0.2500  0.0135  1.0
]