data_[Cu8Te8Se20]
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 [C2]
_cell_length_a [19.2759]
_cell_length_b [6.8762]
_cell_length_c [7.3483]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.4428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cu2Te2Se5]
_chemical_formula_sum '[Cu8 Te8 Se20]'
_cell_volume [906.5680]
_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  0.2399  0.0461  0.3229  1
  Cu  Cu1  2  0.0000  0.4909  0.5000  1
  Cu  Cu2  2  0.0000  0.9573  0.0000  1
  Te  Te3  4  0.1062  0.4856  0.1486  1
  Te  Te4  4  0.1203  0.0925  0.7077  1
  Se  Se5  4  0.0197  0.2334  0.2803  1
  Se  Se6  4  0.0484  0.7256  0.3276  1
  Se  Se7  4  0.1320  0.9334  0.0521  1
  Se  Se8  4  0.1617  0.4437  0.7860  1
  Se  Se9  4  0.2457  0.4016  0.3671  1
]