data_[Zr8Al4Cu2]
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 [I4mm]
_cell_length_a [3.1030]
_cell_length_b [3.1030]
_cell_length_c [28.3841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Zr4Al2Cu]
_chemical_formula_sum '[Zr8 Al4 Cu2]'
_cell_volume [273.3082]
_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  0.5821  1.0
  Zr  Zr1  2  0.0000  0.0000  0.7117  1.0
  Zr  Zr2  2  0.0000  0.0000  0.8546  1.0
  Zr  Zr3  2  0.0000  0.0000  0.9993  1.0
  Al  Al4  2  0.0000  0.0000  0.2824  1.0
  Al  Al5  2  0.0000  0.0000  0.4264  1.0
  Cu  Cu6  2  0.0000  0.0000  0.1466  1.0
]