data_[Fe2Si1Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.5580]
_cell_length_b [3.8175]
_cell_length_c [4.7464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1031]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Fe2SiNi]
_chemical_formula_sum '[Fe2 Si1 Ni1]'
_cell_volume [45.6303]
_cell_formula_units_Z [1]
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  1  0.7531  0.5000  0.2667  1
  Fe  Fe1  1  0.9954  0.0000  0.9768  1
  Si  Si2  1  0.3932  0.5000  0.7640  1
  Ni  Ni3  1  0.3583  0.0000  0.4925  1
]