data_[Zr8Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.1392]
_cell_length_b [5.5309]
_cell_length_c [8.3511]
_cell_angle_alpha [71.7444]
_cell_angle_beta [84.3162]
_cell_angle_gamma [65.7395]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Zr4Ni]
_chemical_formula_sum '[Zr8 Ni2]'
_cell_volume [205.3994]
_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  2  0.1033  0.2367  0.1288  1.0
  Zr  Zr1  2  0.2233  0.1336  0.7571  1.0
  Zr  Zr2  2  0.2931  0.7917  0.4934  1.0
  Zr  Zr3  2  0.4274  0.6148  0.1373  1.0
  Ni  Ni4  2  0.1798  0.3553  0.4155  1.0
]