data_[Zr12Ni20]
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 [Cmcm]
_cell_length_a [8.3243]
_cell_length_b [6.4467]
_cell_length_c [9.0223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Zr3Ni5]
_chemical_formula_sum '[Zr12 Ni20]'
_cell_volume [484.1715]
_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  8  0.2018  0.0000  0.0000  1
  Zr  Zr1  4  0.0000  0.3525  0.2500  1
  Ni  Ni2  8  0.0000  0.3240  0.5558  1
  Ni  Ni3  8  0.2148  0.2961  0.7500  1
  Ni  Ni4  4  0.0000  0.0484  0.7500  1
]