data_[Fe6Ni6B4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [P2_1]
_cell_length_a [4.4094]
_cell_length_b [5.2925]
_cell_length_c [6.6210]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0184]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [Fe3Ni3B2]
_chemical_formula_sum '[Fe6 Ni6 B4]'
_cell_volume [154.5120]
_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
[
  Fe  Fe0  2  0.1034  0.3226  0.6936  1.0
  Fe  Fe1  2  0.3970  0.6789  0.1888  1.0
  Fe  Fe2  2  0.4003  0.6809  0.8100  1.0
  Ni  Ni3  2  0.0980  0.3170  0.3157  1.0
  Ni  Ni4  2  0.1191  0.0285  0.9990  1.0
  Ni  Ni5  2  0.3796  0.9732  0.5020  1.0
  B  B6  2  0.1936  0.6211  0.4956  1.0
  B  B7  2  0.3050  0.3779  0.0008  1.0
]