data_[Cu12Te4Se8]
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 [Cmcm]
_cell_length_a [4.1414]
_cell_length_b [7.2383]
_cell_length_c [17.6962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Cu3TeSe2]
_chemical_formula_sum '[Cu12 Te4 Se8]'
_cell_volume [530.4673]
_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  8  0.0000  0.1587  0.1007  1
  Cu  Cu1  4  0.0000  0.1297  0.7500  1
  Te  Te2  4  0.0000  0.2018  0.2500  1
  Se  Se3  8  0.0000  0.4920  0.0689  1
]