data_[Cu45Te24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [8.3760]
_cell_length_b [8.3760]
_cell_length_c [41.2541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Cu15Te8]
_chemical_formula_sum '[Cu45 Te24]'
_cell_volume [2506.5122]
_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  3  0.0157  0.5078  0.0551  1
  Cu  Cu1  3  0.0311  0.5155  0.4047  1
  Cu  Cu2  3  0.0325  0.5162  0.2304  1
  Cu  Cu3  3  0.1774  0.3548  0.4471  1
  Cu  Cu4  3  0.1778  0.3555  0.2725  1
  Cu  Cu5  3  0.1790  0.3580  0.0962  1
  Cu  Cu6  3  0.3370  0.1685  0.0735  1
  Cu  Cu7  3  0.3397  0.1698  0.2481  1
  Cu  Cu8  3  0.3422  0.1711  0.4243  1
  Cu  Cu9  3  0.5082  0.0163  0.4664  1
  Cu  Cu10  3  0.5174  0.0349  0.1165  1
  Cu  Cu11  3  0.5178  0.0357  0.2908  1
  Cu  Cu12  1  0.0000  0.0000  0.0966  1
  Cu  Cu13  1  0.0000  0.0000  0.2714  1
  Cu  Cu14  1  0.0000  0.0000  0.4467  1
  Cu  Cu15  1  0.3333  0.6667  0.0344  1
  Cu  Cu16  1  0.3333  0.6667  0.1958  1
  Cu  Cu17  1  0.3333  0.6667  0.3703  1
  Cu  Cu18  1  0.6667  0.3333  0.1525  1
  Cu  Cu19  1  0.6667  0.3333  0.3267  1
  Cu  Cu20  1  0.6667  0.3333  0.4861  1
  Te  Te21  3  0.1510  0.3020  0.3844  1
  Te  Te22  3  0.1516  0.3031  0.2092  1
  Te  Te23  3  0.1523  0.3046  0.0329  1
  Te  Te24  3  0.3049  0.1524  0.1377  1
  Te  Te25  3  0.3054  0.1527  0.3128  1
  Te  Te26  3  0.3063  0.1531  0.4890  1
  Te  Te27  1  0.3333  0.6667  0.1304  1
  Te  Te28  1  0.3333  0.6667  0.3058  1
  Te  Te29  1  0.3333  0.6667  0.4823  1
  Te  Te30  1  0.6667  0.3333  0.0409  1
  Te  Te31  1  0.6667  0.3333  0.2168  1
  Te  Te32  1  0.6667  0.3333  0.3916  1
]