data_[Cd6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [18.5764]
_cell_length_b [5.3622]
_cell_length_c [18.5764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CdSe]
_chemical_formula_sum '[Cd6 Se6]'
_cell_volume [1602.5017]
_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  2  0.0115  0.2500  0.6695  1
  Cd  Cd1  2  0.0713  0.7500  0.5130  1
  Cd  Cd2  2  0.1459  0.7500  0.6942  1
  Se  Se3  2  0.0220  0.2500  0.3194  1
  Se  Se4  2  0.0799  0.2500  0.4726  1
  Se  Se5  2  0.1588  0.2500  0.6695  1
]