data_[Cd12Se12]
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 [P-62c]
_cell_length_a [19.6489]
_cell_length_b [19.6489]
_cell_length_c [8.0150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [CdSe]
_chemical_formula_sum '[Cd12 Se12]'
_cell_volume [2679.8553]
_cell_formula_units_Z [12]
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  0.1711  0.0000  1
  Cd  Cd1  6  0.0000  0.9110  0.0000  1
  Se  Se2  6  0.0363  0.8355  0.2500  1
  Se  Se3  6  0.0909  0.2682  0.2500  1
]