data_[Ba13Cd2]
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 [P-1]
_cell_length_a [8.2701]
_cell_length_b [10.1923]
_cell_length_c [11.4522]
_cell_angle_alpha [63.8499]
_cell_angle_beta [81.9699]
_cell_angle_gamma [79.8861]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ba13Cd2]
_chemical_formula_sum '[Ba13 Cd2]'
_cell_volume [850.9309]
_cell_formula_units_Z [1]
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  2  0.0272  0.2029  0.3550  1.0
  Ba  Ba1  2  0.1731  0.6524  0.3552  1.0
  Ba  Ba2  2  0.2378  0.5789  0.0089  1.0
  Ba  Ba3  2  0.2969  0.3512  0.7531  1.0
  Ba  Ba4  2  0.4338  0.0768  0.1475  1.0
  Ba  Ba5  2  0.4918  0.7703  0.5726  1.0
  Ba  Ba6  1  0.0000  0.0000  0.0000  1.0
  Cd  Cd7  2  0.1903  0.0601  0.6743  1.0
]