data_[Zr6Al4Ni8]
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 [C2/m]
_cell_length_a [8.9327]
_cell_length_b [4.0423]
_cell_length_c [7.9132]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8459]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr3(AlNi2)2]
_chemical_formula_sum '[Zr6 Al4 Ni8]'
_cell_volume [284.7147]
_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  4  0.1299  0.5000  0.3900  1.0
  Zr  Zr1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.1748  0.5000  0.7840  1.0
  Ni  Ni3  4  0.0798  0.0000  0.6334  1.0
  Ni  Ni4  4  0.2148  0.5000  0.0881  1.0
]