data_TlBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.82
_cell_length_b   7.16
_cell_length_c   4.53
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr2
_chemical_formula_sum   'Tl2 Br4'
_cell_volume   221.13
_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  Tl4  1  0.0  0.0  0.0  1.0
  Tl  Tl5  1  0.41  0.58  0.26  1.0
  Br  Br0  1  0.87  0.86  0.0  1.0
  Br  Br1  1  0.95  0.29  0.0  1.0
  Br  Br2  1  0.28  0.87  0.26  1.0
  Br  Br3  1  0.54  0.28  0.26  1.0

data_TlBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.53
_cell_length_b   6.82
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBr2
_chemical_formula_sum   'Tl2 Br4'
_cell_volume   221.13
_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  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.26  0.41  0.58  1.0
  Br  Br2  1  0.0  0.87  0.86  1.0
  Br  Br3  1  0.0  0.95  0.29  1.0
  Br  Br4  1  0.26  0.28  0.87  1.0
  Br  Br5  1  0.26  0.54  0.28  1.0

Tl Tl Br Br Br Br
Tl Tl Br Br Br Br 0 2 - - o 0 3 - o o 0 4 o - o 1 4 o o o 1 5 o o o 