data_[Tl2B2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  B  2.0400  0.8500  0.4100
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.5156]
_cell_length_b [10.2146]
_cell_length_c [6.5867]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.9637]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TlBBr4]
_chemical_formula_sum '[Tl2 B2 Br8]'
_cell_volume [433.0186]
_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
[
  Tl  Tl0  2  0.3340  0.2500  0.2805  1.0
  B  B1  2  0.1365  0.7500  0.2290  1.0
  Br  Br2  4  0.2675  0.5892  0.3791  1.0
  Br  Br3  2  0.1758  0.2500  0.7642  1.0
  Br  Br4  2  0.1817  0.7500  0.9307  1.0
]