data_Tl2CdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdBr
_chemical_formula_sum   'Tl2 Cd1 Br1'
_cell_volume   122.46
_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  0.23  1.0
  Tl  Tl3  1  0.19  0.0  0.92  1.0
  Cd  Cd1  1  0.19  0.0  0.46  1.0
  Br  Br0  1  0.0  0.0  0.45  1.0

data_Tl2CdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.7
_cell_length_b   3.7
_cell_length_c   9.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CdBr
_chemical_formula_sum   'Tl2 Cd1 Br1'
_cell_volume   122.46
_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  0.23  1.0
  Tl  Tl1  1  0.19  0.0  0.92  1.0
  Cd  Cd2  1  0.19  0.0  0.46  1.0
  Br  Br3  1  0.0  0.0  0.45  1.0

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