data_[Be2Fe2Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Be  1.5700  1.0500  0.5900
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [2.5135]
_cell_length_b [2.5135]
_cell_length_c [9.3169]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [BeFeNi]
_chemical_formula_sum '[Be2 Fe2 Ni2]'
_cell_volume [58.8612]
_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
[
  Be  Be0  2  0.0000  0.0000  0.9949  1.0
  Fe  Fe1  2  0.0000  0.0000  0.6566  1.0
  Ni  Ni2  2  0.0000  0.0000  0.3485  1.0
]