data_TlB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   3.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Br
_chemical_formula_sum   'Tl1 B2 Br1'
_cell_volume   75.67
_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  0.32  0.0  0.0  1.0
  B  B0  1  0.66  0.28  0.66  1.0
  B  B1  1  0.66  0.72  0.66  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_TlB2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.32
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   TlB2Br
_chemical_formula_sum   'Tl1 B2 Br1'
_cell_volume   75.71
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.32  1.0
  B  B1  2  0.66  0.28  0.66  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

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