data_Tl2WBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   4.76
_cell_angle_alpha   107.08
_cell_angle_beta   107.08
_cell_angle_gamma   23.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2WBr
_chemical_formula_sum   'Tl2 W1 Br1'
_cell_volume   100.97
_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  Tl1  1  0.34  0.0  0.39  1.0
  Tl  Tl2  1  0.72  0.0  0.15  1.0
  W  W3  1  0.53  0.0  0.27  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Tl2WBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.07
_cell_length_b   4.76
_cell_length_c   7.4
_cell_angle_alpha   107.08
_cell_angle_beta   101.97
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2WBr
_chemical_formula_sum   'Tl2 W1 Br1'
_cell_volume   100.97
_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  0.15  0.72  1.0
  Tl  Tl1  1  0.0  0.39  0.34  1.0
  W  W2  1  0.0  0.27  0.53  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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