data_[Tl6Cd3Ge3Br18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Ge  2.0100  1.2500  0.7700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.8038]
_cell_length_b [7.8038]
_cell_length_c [19.2793]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Tl2CdGeBr6]
_chemical_formula_sum '[Tl6 Cd3 Ge3 Br18]'
_cell_volume [1016.7895]
_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
[
  Tl  Tl0  3  0.0000  0.0000  0.4579  1.0
  Tl  Tl1  3  0.0000  0.0000  0.9614  1.0
  Cd  Cd2  3  0.0000  0.0000  0.6852  1.0
  Ge  Ge3  3  0.0000  0.0000  0.1857  1.0
  Br  Br4  9  0.0938  0.3388  0.7594  1.0
  Br  Br5  9  0.0969  0.7596  0.2603  1.0
]