data_[Ba9Tl3Cd24]
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 [6.3323]
_cell_length_b [6.3323]
_cell_length_c [31.6088]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ba3TlCd8]
_chemical_formula_sum '[Ba9 Tl3 Cd24]'
_cell_volume [1097.6496]
_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  0.0067  1.0
  Ba  Ba1  3  0.0000  0.0000  0.4948  1.0
  Ba  Ba2  3  0.0000  0.0000  0.6239  1.0
  Tl  Tl3  3  0.0000  0.0000  0.1281  1.0
  Cd  Cd4  9  0.1669  0.3338  0.8951  1.0
  Cd  Cd5  9  0.1674  0.3348  0.3955  1.0
  Cd  Cd6  3  0.0000  0.0000  0.3136  1.0
  Cd  Cd7  3  0.0000  0.0000  0.8110  1.0
]