data_[Cu28Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5639]
_cell_length_b [8.9706]
_cell_length_c [9.8942]
_cell_angle_alpha [106.4035]
_cell_angle_beta [96.5650]
_cell_angle_gamma [90.7773]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Cu7Au3]
_chemical_formula_sum '[Cu28 Au12]'
_cell_volume [554.5700]
_cell_formula_units_Z [4]
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
[
  Cu  Cu0  2  0.0359  0.9806  0.7493  1
  Cu  Cu1  2  0.0696  0.7646  0.0825  1
  Cu  Cu2  2  0.1503  0.5733  0.2276  1
  Cu  Cu3  2  0.1544  0.2409  0.7113  1
  Cu  Cu4  2  0.1557  0.5404  0.6971  1
  Cu  Cu5  2  0.2287  0.4502  0.4395  1
  Cu  Cu6  2  0.2481  0.8561  0.3371  1
  Cu  Cu7  2  0.2698  0.1516  0.4213  1
  Cu  Cu8  2  0.3076  0.1418  0.9434  1
  Cu  Cu9  2  0.3467  0.0048  0.1590  1
  Cu  Cu10  2  0.4468  0.7059  0.1336  1
  Cu  Cu11  2  0.4610  0.6961  0.6526  1
  Cu  Cu12  2  0.4700  0.4115  0.1329  1
  Cu  Cu13  1  0.0000  0.0000  0.0000  1
  Cu  Cu14  1  0.0000  0.0000  0.5000  1
  Au  Au15  2  0.0840  0.7203  0.5188  1
  Au  Au16  2  0.1405  0.2651  0.1857  1
  Au  Au17  2  0.2026  0.4745  0.9464  1
  Au  Au18  2  0.3107  0.8305  0.8919  1
  Au  Au19  2  0.3818  0.9976  0.6271  1
  Au  Au20  2  0.4852  0.3677  0.6240  1
]