data_[Zr8Al4Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P4_2/mnm]
_cell_length_a [7.0416]
_cell_length_b [7.0416]
_cell_length_c [6.6449]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [136]
_chemical_formula_structural [Zr2AlNi2]
_chemical_formula_sum '[Zr8 Al4 Ni8]'
_cell_volume [329.4874]
_cell_formula_units_Z [4]
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  0.1651  0.1651  0.5000  1.0
  Zr  Zr1  4  0.1834  0.1834  0.0000  1.0
  Al  Al2  4  0.0000  0.5000  0.2500  1.0
  Ni  Ni3  8  0.1268  0.8732  0.2287  1.0
]