data_[Ba6Tl3Cd48]
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 [R3m]
_cell_length_a [10.4987]
_cell_length_b [10.4987]
_cell_length_c [15.1943]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba2TlCd16]
_chemical_formula_sum '[Ba6 Tl3 Cd48]'
_cell_volume [1450.3853]
_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  3  0.0000  0.0000  0.3366  1
  Ba  Ba1  3  0.0000  0.0000  0.6643  1
  Tl  Tl2  3  0.0000  0.0000  0.8993  1
  Cd  Cd3  18  0.0348  0.3675  0.6667  1
  Cd  Cd4  9  0.0144  0.5072  0.1515  1
  Cd  Cd5  9  0.1714  0.3429  0.8337  1
  Cd  Cd6  9  0.1721  0.3442  0.1815  1
  Cd  Cd7  3  0.0000  0.0000  0.0996  1
]