data_[Zr4Ni8]
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 [C2/m]
_cell_length_a [9.1307]
_cell_length_b [3.6109]
_cell_length_c [6.4895]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.4047]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrNi2]
_chemical_formula_sum '[Zr4 Ni8]'
_cell_volume [176.5289]
_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  0.0536  0.0000  0.7909  1.0
  Ni  Ni1  4  0.1485  0.5000  0.1736  1.0
  Ni  Ni2  4  0.1675  0.5000  0.5701  1.0
]