data_[Mg1Fe2Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.5797]
_cell_length_b [3.9701]
_cell_length_c [5.1450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.0305]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MgFe2Ni]
_chemical_formula_sum '[Mg1 Fe2 Ni1]'
_cell_volume [51.3374]
_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
[
  Mg  Mg0  1  0.4998  0.0000  0.5053  1
  Fe  Fe1  1  0.7918  0.5000  0.2284  1
  Fe  Fe2  1  0.9996  0.0000  0.0035  1
  Ni  Ni3  1  0.2088  0.5000  0.7628  1
]