data_[Cu8Te2Se6]
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 [Pmn2_1]
_cell_length_a [7.7489]
_cell_length_b [6.6101]
_cell_length_c [6.7925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cu4TeSe3]
_chemical_formula_sum '[Cu8 Te2 Se6]'
_cell_volume [347.9194]
_cell_formula_units_Z [2]
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  0.2372  0.6556  0.6424  1.0
  Cu  Cu1  2  0.0000  0.1643  0.6184  1.0
  Cu  Cu2  2  0.0000  0.8108  0.1430  1.0
  Te  Te3  2  0.0000  0.1652  0.9932  1.0
  Se  Se4  4  0.2498  0.3299  0.4919  1.0
  Se  Se5  2  0.0000  0.8272  0.4921  1.0
]