data_[Ba6Cd51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.4511]
_cell_length_b [10.4511]
_cell_length_c [15.1417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ba2Cd17]
_chemical_formula_sum '[Ba6 Cd51]'
_cell_volume [1432.2839]
_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
[
  Ba  Ba0  6  0.0000  0.0000  0.3358  1.0
  Cd  Cd1  18  0.0000  0.2951  0.0000  1.0
  Cd  Cd2  18  0.0083  0.5041  0.1510  1.0
  Cd  Cd3  9  0.0000  0.5000  0.5000  1.0
  Cd  Cd4  6  0.0000  0.0000  0.1006  1.0
]