data_[Ca9Pr9Cd3Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pr  1.1300  1.8500  1.0600
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.4340]
_cell_length_b [8.4340]
_cell_length_c [20.7581]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca3Pr3CdSe8]
_chemical_formula_sum '[Ca9 Pr9 Cd3 Se24]'
_cell_volume [1278.7367]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  9  0.0000  0.5000  0.0000  1.0
  Pr  Pr1  9  0.0000  0.5000  0.5000  1.0
  Cd  Cd2  3  -0.0000  -0.0000  0.5000  1.0
  Se  Se3  18  0.0081  0.5041  0.2486  1.0
  Se  Se4  6  0.0000  0.0000  0.2519  1.0
]