data_[Zr2Al8Ni4]
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 [P6_3mc]
_cell_length_a [2.8721]
_cell_length_b [2.8721]
_cell_length_c [31.0700]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [Zr(Al2Ni)2]
_chemical_formula_sum '[Zr2 Al8 Ni4]'
_cell_volume [221.9618]
_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  0.0000  0.0000  0.3955  1
  Al  Al1  2  0.0000  0.0000  0.0486  1
  Al  Al2  2  0.0000  0.0000  0.3014  1
  Al  Al3  2  0.3333  0.6667  0.4757  1
  Al  Al4  2  0.3333  0.6667  0.6822  1
  Ni  Ni5  2  0.3333  0.6667  0.2414  1
  Ni  Ni6  2  0.3333  0.6667  0.6057  1
]