data_[Cd5Se5]
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 [P1]
_cell_length_a [6.5656]
_cell_length_b [18.5745]
_cell_length_c [18.5745]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CdSe]
_chemical_formula_sum '[Cd5 Se5]'
_cell_volume [1961.7273]
_cell_formula_units_Z [5]
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  1  0.0075  0.0432  0.4237  1
  Cd  Cd1  1  0.5502  0.9722  0.3849  1
  Cd  Cd2  1  0.6043  0.1286  0.5835  1
  Cd  Cd3  1  0.7763  0.9880  0.6396  1
  Cd  Cd4  1  0.9579  0.8709  0.4394  1
  Se  Se5  1  0.2782  0.0005  0.4968  1
  Se  Se6  1  0.6823  0.1377  0.7199  1
  Se  Se7  1  0.6887  0.1353  0.4503  1
  Se  Se8  1  0.8687  0.8846  0.3099  1
  Se  Se9  1  0.8701  0.8390  0.5520  1
]