data_[Th4Tl2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  Tl  1.6200  1.9000  1.3325
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.1859]
_cell_length_b [13.5057]
_cell_length_c [5.8653]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0257]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th2TlBr8]
_chemical_formula_sum '[Th4 Tl2 Br16]'
_cell_volume [714.2252]
_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
[
  Th  Th0  4  0.0000  0.3197  0.5000  1
  Tl  Tl1  2  0.0000  0.0000  0.0000  1
  Br  Br2  8  0.1915  0.1348  0.5780  1
  Br  Br3  4  0.0000  0.2561  0.0000  1
  Br  Br4  4  0.1064  0.5000  0.7875  1
]