data_TlBBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47
_cell_length_b   4.47
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   125.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBBr2
_chemical_formula_sum   'Tl1 B1 Br2'
_cell_volume   136.8
_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  0.0  0.0  0.22  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.04  0.0  0.78  1.0
  Br  Br2  1  0.04  0.0  0.65  1.0

data_TlBBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.07
_cell_length_b   4.47
_cell_length_c   8.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlBBr2
_chemical_formula_sum   'Tl1 B1 Br2'
_cell_volume   136.8
_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  0.0  0.22  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.04  0.65  1.0
  Br  Br3  1  0.0  0.04  0.78  1.0

Tl B Br Br
Tl B Br Br 0 1 o o o 1 2 o o - 2 3 o o o 