data_[Zr8Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [6.5044]
_cell_length_b [8.3024]
_cell_length_c [5.3904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.8086]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [ZrCu]
_chemical_formula_sum '[Zr8 Cu8]'
_cell_volume [281.4241]
_cell_formula_units_Z [8]
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  0.1440  0.2769  0.6173  1.0
  Zr  Zr1  2  0.0004  0.5000  0.0235  1.0
  Zr  Zr2  2  0.0025  0.0000  0.9970  1.0
  Cu  Cu3  4  0.2903  0.2503  0.1743  1.0
  Cu  Cu4  2  0.3151  0.0000  0.4691  1.0
  Cu  Cu5  2  0.3980  0.5000  0.4565  1.0
]