data_[Fe8Ni4]
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
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.3190]
_cell_length_b [2.5726]
_cell_length_c [5.9891]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.1094]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe2Ni]
_chemical_formula_sum '[Fe8 Ni4]'
_cell_volume [136.4695]
_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  2  0.0147  0.0000  0.0097  1.0
  Fe  Fe1  2  0.1719  0.5000  0.3514  1.0
  Fe  Fe2  2  0.3357  0.0000  0.6834  1.0
  Fe  Fe3  2  0.3798  0.0000  0.2586  1.0
  Ni  Ni4  2  0.0452  0.0000  0.5978  1.0
  Ni  Ni5  2  0.2194  0.5000  0.9324  1.0
]