data_Tl2AuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.85
_cell_length_b   3.86
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2AuBr
_chemical_formula_sum   'Tl2 Au1 Br1'
_cell_volume   115.59
_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  0.86  0.93  0.08  1.0
  Tl  Tl3  1  0.95  0.93  0.71  1.0
  Au  Au0  1  0.99  0.0  0.9  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Tl2AuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   3.86
_cell_length_c   7.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2AuBr
_chemical_formula_sum   'Tl2 Au1 Br1'
_cell_volume   115.59
_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  0.86  0.93  0.08  1.0
  Tl  Tl1  1  0.95  0.93  0.71  1.0
  Au  Au2  1  0.99  0.0  0.9  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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