data_[Cu28Te16]
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 [P2]
_cell_length_a [7.1539]
_cell_length_b [23.7022]
_cell_length_c [13.7865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Cu7Te4]
_chemical_formula_sum '[Cu28 Te16]'
_cell_volume [2337.6206]
_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  0.0525  0.4672  0.6669  1
  Cu  Cu1  2  0.0685  0.3761  0.4156  1
  Cu  Cu2  2  0.0775  0.3855  0.9172  1
  Cu  Cu3  2  0.0802  0.6285  0.2039  1
  Cu  Cu4  2  0.0830  0.5569  0.9149  1
  Cu  Cu5  2  0.0961  0.5528  0.4101  1
  Cu  Cu6  2  0.1210  0.3959  0.2283  1
  Cu  Cu7  2  0.1539  0.6264  0.5424  1
  Cu  Cu8  2  0.1583  0.5617  0.7319  1
  Cu  Cu9  2  0.1727  0.4713  0.0245  1
  Cu  Cu10  2  0.1875  0.5308  0.2411  1
  Cu  Cu11  2  0.2032  0.3783  0.7167  1
  Cu  Cu12  2  0.3878  0.4588  0.1626  1
  Cu  Cu13  2  0.4352  0.6142  0.6730  1
  Te  Te14  2  0.2418  0.6547  0.3643  1
  Te  Te15  2  0.2573  0.4639  0.8320  1
  Te  Te16  2  0.2606  0.3318  0.5600  1
  Te  Te17  2  0.2689  0.6461  0.8340  1
  Te  Te18  2  0.2794  0.3642  0.0742  1
  Te  Te19  2  0.2945  0.5278  0.5695  1
  Te  Te20  2  0.2965  0.5696  0.0775  1
  Te  Te21  2  0.3103  0.4502  0.3547  1
]