data_[Tl2Te2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.9641]
_cell_length_b [9.2602]
_cell_length_c [9.7040]
_cell_angle_alpha [104.0443]
_cell_angle_beta [101.4828]
_cell_angle_gamma [103.4593]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlTeBr3]
_chemical_formula_sum '[Tl2 Te2 Br6]'
_cell_volume [405.1232]
_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  0.0159  0.2336  0.8069  1.0
  Te  Te1  2  0.4216  0.6715  0.6705  1.0
  Br  Br2  2  0.3320  0.6569  0.9325  1.0
  Br  Br3  2  0.3673  0.9532  0.6940  1.0
  Br  Br4  2  0.4900  0.3540  0.6200  1.0
]