data_TlWBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   9.28
_cell_angle_alpha   95.47
_cell_angle_beta   95.47
_cell_angle_gamma   47.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlWBr2
_chemical_formula_sum   'Tl1 W1 Br2'
_cell_volume   106.13
_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  0.11  0.0  0.62  1.0
  W  W3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.18  0.0  0.74  1.0
  Br  Br1  1  0.04  0.0  0.5  1.0

data_TlWBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.94
_cell_length_c   9.28
_cell_angle_alpha   95.47
_cell_angle_beta   90.0
_cell_angle_gamma   113.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlWBr2
_chemical_formula_sum   'Tl1 W1 Br2'
_cell_volume   106.13
_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  0.89  0.38  1.0
  W  W1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.0  0.82  0.26  1.0
  Br  Br3  1  0.0  0.96  0.5  1.0

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