data_[Zr6Al6Cu6]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.0800]
_cell_length_b [7.0800]
_cell_length_c [6.8800]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [ZrAlCu]
_chemical_formula_sum '[Zr6 Al6 Cu6]'
_cell_volume [298.6693]
_cell_formula_units_Z [6]
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  6  0.0178  0.4086  0.2500  1.0
  Al  Al1  6  0.0000  0.7438  0.0000  1.0
  Cu  Cu2  4  0.3333  0.6667  0.9701  1.0
  Cu  Cu3  2  0.0000  0.0000  0.2500  1.0
]