data_[Zr16Fe4Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.5975]
_cell_length_b [4.6535]
_cell_length_c [5.9970]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.6444]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr8Fe2Ni]
_chemical_formula_sum '[Zr16 Fe4 Ni2]'
_cell_volume [433.4450]
_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
[
  Zr  Zr0  4  0.0302  0.0000  0.7796  1
  Zr  Zr1  4  0.0931  0.5000  0.4725  1
  Zr  Zr2  4  0.1762  0.5000  0.0098  1
  Zr  Zr3  4  0.2016  0.0000  0.3403  1
  Fe  Fe4  4  0.1657  0.0000  0.7329  1
  Ni  Ni5  2  0.0000  0.5000  0.0000  1
]