data_TlSnBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.16
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   138.79
_cell_angle_beta   119.63
_cell_angle_gamma   75.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSnBr2
_chemical_formula_sum   'Tl1 Sn1 Br2'
_cell_volume   130.58
_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
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.17  0.0  0.05  1.0
  Br  Br1  1  0.0  0.1  0.82  1.0

data_TlSnBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   6.16
_cell_length_c   6.16
_cell_angle_alpha   60.37
_cell_angle_beta   69.39
_cell_angle_gamma   69.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlSnBr2
_chemical_formula_sum   'Tl1 Sn1 Br2'
_cell_volume   130.58
_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  0.86  1.0
  Sn  Sn1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.83  0.05  1.0
  Br  Br3  1  0.1  0.0  0.72  1.0

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