data_[Cu8Te4Se12]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [6.8430]
_cell_length_b [11.6415]
_cell_length_c [7.6116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0974]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cu2TeSe3]
_chemical_formula_sum '[Cu8 Te4 Se12]'
_cell_volume [569.4456]
_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  4  0.1015  0.2415  0.0667  1.0
  Cu  Cu1  4  0.1449  0.4394  0.5834  1.0
  Te  Te2  4  0.1409  0.1312  0.6178  1.0
  Se  Se3  4  0.2332  0.2845  0.4036  1.0
  Se  Se4  4  0.2385  0.3977  0.9278  1.0
  Se  Se5  4  0.2807  0.0627  0.0417  1.0
]