data_[Cu21As3Au36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [11.6757]
_cell_length_b [11.6757]
_cell_length_c [8.2753]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cu7AsAu12]
_chemical_formula_sum '[Cu21 As3 Au36]'
_cell_volume [976.9717]
_cell_formula_units_Z [3]
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  18  0.0635  0.2394  0.9163  1.0
  Cu  Cu1  3  0.0000  0.0000  0.5000  1.0
  As  As2  3  0.0000  0.0000  0.0000  1.0
  Au  Au3  18  0.0489  0.2143  0.2406  1.0
  Au  Au4  18  0.0562  0.2458  0.5886  1.0
]