data_[Cd16P4Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [13.0036]
_cell_length_b [7.4670]
_cell_length_c [13.0263]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.5062]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Cd4PSe6]
_chemical_formula_sum '[Cd16 P4 Se24]'
_cell_volume [1184.6854]
_cell_formula_units_Z [4]
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  0.1585  0.4046  0.5434  1
  Cd  Cd1  4  0.1864  0.0993  0.8539  1
  Cd  Cd2  4  0.3513  0.4257  0.3539  1
  Cd  Cd3  4  0.4762  0.1978  0.6904  1
  P  P4  4  0.4031  0.2832  0.0982  1
  Se  Se5  4  0.0064  0.0292  0.0567  1
  Se  Se6  4  0.1680  0.2582  0.3581  1
  Se  Se7  4  0.2072  0.2339  0.0558  1
  Se  Se8  4  0.2924  0.2732  0.7351  1
  Se  Se9  4  0.4464  0.0321  0.0193  1
  Se  Se10  4  0.4839  0.2227  0.2810  1
]