data_[Zr1Cu3Ni8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.7221]
_cell_length_b [4.7221]
_cell_length_c [7.6506]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZrCu3Ni8]
_chemical_formula_sum '[Zr1 Cu3 Ni8]'
_cell_volume [147.7370]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5687  1
  Cu  Cu1  1  0.0000  0.0000  0.9508  1
  Cu  Cu2  1  0.6667  0.3333  0.0625  1
  Cu  Cu3  1  0.6667  0.3333  0.4197  1
  Ni  Ni4  3  0.1638  0.3277  0.2461  1
  Ni  Ni5  3  0.5036  0.0073  0.7545  1
  Ni  Ni6  1  0.3333  0.6667  0.4982  1
  Ni  Ni7  1  0.3333  0.6667  0.9984  1
]