data_TlB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   5.0
_cell_angle_alpha   126.6
_cell_angle_beta   126.6
_cell_angle_gamma   78.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlB2Br
_chemical_formula_sum   'Tl1 B2 Br1'
_cell_volume   77.8
_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  0.86  1.0
  B  B0  1  0.0  0.25  0.93  1.0
  B  B1  1  0.25  0.0  0.93  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_TlB2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   5.0
_cell_angle_alpha   90.0
_cell_angle_beta   129.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlB2Br
_chemical_formula_sum   'Tl2 B4 Br2'
_cell_volume   155.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.14  0.0  0.14  1.0
  B  B1  4  0.19  0.12  0.32  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

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