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 [Pmmn]
_cell_length_a [4.3935]
_cell_length_b [13.6501]
_cell_length_c [6.5170]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [CdSe]
_chemical_formula_sum '[Cd6 Se6]'
_cell_volume [390.8313]
_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  4  0.0000  0.1443  0.9181  1.0
  Cd  Cd1  2  0.0000  0.5000  0.5915  1.0
  Se  Se2  4  0.0000  0.3451  0.8475  1.0
  Se  Se3  2  0.0000  0.0000  0.6420  1.0
]