data_[Ba2Cd22Cu2]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.8703]
_cell_length_b [14.3695]
_cell_length_c [7.7692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCd11Cu]
_chemical_formula_sum '[Ba2 Cd22 Cu2]'
_cell_volume [612.8045]
_cell_formula_units_Z [2]
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  0.0000  0.0000  0.0000  1
  Cd  Cd1  8  0.0999  0.3923  0.2295  1
  Cd  Cd2  8  0.1885  0.1738  0.3607  1
  Cd  Cd3  4  0.2500  0.2500  0.0000  1
  Cd  Cd4  2  0.0000  0.0000  0.5000  1
  Cu  Cu5  2  0.0000  0.5000  0.5000  1
]