data_[Cd6Sb6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.3419]
_cell_length_b [4.3419]
_cell_length_c [33.9198]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CdSbSe]
_chemical_formula_sum '[Cd6 Sb6 Se6]'
_cell_volume [553.7785]
_cell_formula_units_Z [6]
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  3  0.0000  0.0000  0.3677  1.0
  Cd  Cd1  3  0.0000  0.0000  0.5945  1.0
  Sb  Sb2  3  0.0000  0.0000  0.1311  1.0
  Sb  Sb3  3  0.0000  0.0000  0.5087  1.0
  Se  Se4  3  0.0000  0.0000  0.2876  1.0
  Se  Se5  3  0.0000  0.0000  0.7298  1.0
]