data_TlAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAuBr2
_chemical_formula_sum   'Tl1 Au1 Br2'
_cell_volume   118.68
_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  0.14  1.0
  Au  Au0  1  0.0  0.0  0.0  1.0
  Br  Br1  1  0.16  0.0  0.78  1.0
  Br  Br2  1  0.16  0.0  0.5  1.0

data_TlAuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   8.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlAuBr2
_chemical_formula_sum   'Tl1 Au1 Br2'
_cell_volume   118.68
_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  0.14  1.0
  Au  Au1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.16  0.0  0.5  1.0
  Br  Br3  1  0.16  0.0  0.78  1.0

Tl Au Br Br
Tl Au Br Br 0 1 o o o 1 2 o o - 2 3 o o o 