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 [Amm2]
_cell_length_a [4.1295]
_cell_length_b [14.4557]
_cell_length_c [5.5286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrAlCu]
_chemical_formula_sum '[Zr6 Al6 Cu6]'
_cell_volume [330.0254]
_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  4  0.0000  0.1886  0.7225  1
  Zr  Zr1  2  0.5000  0.0000  0.9266  1
  Al  Al2  4  0.0000  0.1016  0.2105  1
  Al  Al3  2  0.0000  0.0000  0.6097  1
  Cu  Cu4  4  0.5000  0.1915  0.0966  1
  Cu  Cu5  2  0.5000  0.0000  0.4045  1
]