data_[Cd6Te3Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Te  2.1000  1.4000  1.2933
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.1824]
_cell_length_b [4.1824]
_cell_length_c [20.7215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Cd2TeSe]
_chemical_formula_sum '[Cd6 Te3 Se3]'
_cell_volume [313.9156]
_cell_formula_units_Z [3]
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
[
  Cd  Cd0  6  0.0000  0.0000  0.2444  1
  Te  Te1  3  0.0000  0.0000  0.0000  1
  Se  Se2  3  -0.0000  -0.0000  0.5000  1
]