data_Tl2SnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.37
_cell_length_b   10.37
_cell_length_c   10.37
_cell_angle_alpha   20.71
_cell_angle_beta   20.71
_cell_angle_gamma   20.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2SnBr
_chemical_formula_sum   'Tl2 Sn1 Br1'
_cell_volume   122.0
_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  Tl2  1  0.0  0.0  0.12  1.0
  Tl  Tl3  1  0.0  0.0  0.44  1.0
  Sn  Sn1  1  0.0  0.0  0.95  1.0
  Br  Br0  1  0.0  0.0  0.13  1.0

data_Tl2SnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.46
_cell_length_b   3.73
_cell_length_c   10.37
_cell_angle_alpha   90.0
_cell_angle_beta   101.98
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2SnBr
_chemical_formula_sum   'Tl4 Sn2 Br2'
_cell_volume   244.01
_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  -0.0  0.0  0.88  1.0
  Tl  Tl1  2  0.0  0.0  0.56  1.0
  Sn  Sn2  2  -0.0  0.0  0.05  1.0
  Br  Br3  2  -0.0  0.0  0.87  1.0

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