data_[Fe2Ni16B4]
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 [C2/m]
_cell_length_a [6.3573]
_cell_length_b [9.3527]
_cell_length_c [3.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6130]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe(Ni4B)2]
_chemical_formula_sum '[Fe2 Ni16 B4]'
_cell_volume [223.5785]
_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  0.0000  0.0000  0.5000  1
  Ni  Ni1  8  0.1978  0.1302  0.0863  1
  Ni  Ni2  4  0.0000  0.2523  0.5000  1
  Ni  Ni3  4  0.1099  0.5000  0.3004  1
  B  B4  4  0.0000  0.3174  0.0000  1
]