data_TlBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   4.38
_cell_angle_alpha   98.78
_cell_angle_beta   98.78
_cell_angle_gamma   23.49
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBBr2
_chemical_formula_sum   'Tl1 B1 Br2'
_cell_volume   139.01
_cell_formula_units_Z   1
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  Tl3  1  0.97  0.0  0.85  1.0
  B  B0  1  0.46  0.0  0.71  1.0
  Br  Br1  1  0.22  0.0  0.28  1.0
  Br  Br2  1  0.03  0.0  0.96  1.0

data_TlBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.38
_cell_length_c   8.98
_cell_angle_alpha   98.78
_cell_angle_beta   101.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBBr2
_chemical_formula_sum   'Tl1 B1 Br2'
_cell_volume   139.01
_cell_formula_units_Z   1
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  0.85  0.97  1.0
  B  B1  1  0.0  0.71  0.46  1.0
  Br  Br2  1  0.0  0.28  0.22  1.0
  Br  Br3  1  0.0  0.96  0.03  1.0

Tl B Br Br