data_TlGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36
_cell_length_b   6.36
_cell_length_c   6.36
_cell_angle_alpha   138.91
_cell_angle_beta   138.91
_cell_angle_gamma   59.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2Br
_chemical_formula_sum   'Tl1 Ga2 Br1'
_cell_volume   109.78
_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  0.23  0.0  0.76  1.0
  Ga  Ga1  1  0.0  0.23  0.76  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.52  1.0

data_TlGa2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   6.36
_cell_angle_alpha   110.55
_cell_angle_beta   110.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGa2Br
_chemical_formula_sum   'Tl1 Ga2 Br1'
_cell_volume   109.78
_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  0.24  0.0  0.47  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0
  Ga  Ga2  1  0.47  0.23  0.47  1.0
  Br  Br3  1  0.48  0.0  0.48  1.0

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