data_[Cu243Sn66]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [12.7492]
_cell_length_b [12.7492]
_cell_length_c [31.3179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Cu81Sn22]
_chemical_formula_sum '[Cu243 Sn66]'
_cell_volume [4408.4781]
_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  0.0061  0.3577  0.4124  1
  Cu  Cu1  18  0.0097  0.3661  0.6606  1
  Cu  Cu2  18  0.0244  0.3985  0.1564  1
  Cu  Cu3  9  0.0650  0.1299  0.4838  1
  Cu  Cu4  9  0.0680  0.9320  0.2331  1
  Cu  Cu5  9  0.0723  0.1446  0.7318  1
  Cu  Cu6  9  0.0766  0.1533  0.9798  1
  Cu  Cu7  9  0.0948  0.5474  0.7267  1
  Cu  Cu8  9  0.0995  0.5498  0.5683  1
  Cu  Cu9  9  0.0996  0.5498  0.0809  1
  Cu  Cu10  9  0.1022  0.5511  0.3162  1
  Cu  Cu11  9  0.1030  0.5515  0.9742  1
  Cu  Cu12  9  0.1048  0.5524  0.2239  1
  Cu  Cu13  9  0.1507  0.0753  0.6065  1
  Cu  Cu14  9  0.1814  0.0907  0.1104  1
  Cu  Cu15  9  0.1960  0.0980  0.8600  1
  Cu  Cu16  9  0.2133  0.4267  0.6069  1
  Cu  Cu17  9  0.2182  0.4365  0.8591  1
  Cu  Cu18  9  0.2191  0.4381  0.1093  1
  Cu  Cu19  9  0.2195  0.4391  0.9453  1
  Cu  Cu20  9  0.2217  0.4434  0.1943  1
  Cu  Cu21  9  0.2222  0.4444  0.4443  1
  Cu  Cu22  3  0.0000  0.0000  0.1656  1
  Cu  Cu23  3  0.0000  0.0000  0.3008  1
  Cu  Cu24  3  0.0000  0.0000  0.4167  1
  Cu  Cu25  3  0.0000  0.0000  0.5486  1
  Cu  Cu26  3  0.0000  0.0000  0.6666  1
  Cu  Cu27  3  0.0000  0.0000  0.8039  1
  Sn  Sn28  18  0.0031  0.3603  0.9109  1
  Sn  Sn29  9  0.0897  0.5449  0.4773  1
  Sn  Sn30  9  0.0983  0.5491  0.8161  1
  Sn  Sn31  9  0.1887  0.0944  0.3620  1
  Sn  Sn32  9  0.2116  0.4232  0.3558  1
  Sn  Sn33  9  0.2220  0.4441  0.6963  1
  Sn  Sn34  3  0.0000  0.0000  0.9118  1
]