data_[Ba16Tl2Cd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [21.4650]
_cell_length_b [6.1150]
_cell_length_c [8.5954]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.1326]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8TlCd2]
_chemical_formula_sum '[Ba16 Tl2 Cd4]'
_cell_volume [1065.8991]
_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  4  0.0319  0.0000  0.7962  1.0
  Ba  Ba1  4  0.0942  0.5000  0.4449  1.0
  Ba  Ba2  4  0.1682  0.5000  0.9642  1.0
  Ba  Ba3  4  0.2017  0.0000  0.3113  1.0
  Tl  Tl4  2  0.0000  0.5000  0.0000  1.0
  Cd  Cd5  4  0.1834  0.0000  0.7024  1.0
]