data_Tl2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.61
_cell_length_b   6.61
_cell_length_c   6.61
_cell_angle_alpha   141.02
_cell_angle_beta   141.02
_cell_angle_gamma   56.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuBr
_chemical_formula_sum   'Tl2 Cu1 Br1'
_cell_volume   113.55
_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  0.21  0.0  0.92  1.0
  Tl  Tl3  1  0.0  0.0  0.83  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.21  0.92  1.0

data_Tl2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.41
_cell_length_b   4.41
_cell_length_c   6.61
_cell_angle_alpha   109.49
_cell_angle_beta   109.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuBr
_chemical_formula_sum   'Tl2 Cu1 Br1'
_cell_volume   113.55
_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  0.83  0.83  0.83  1.0
  Tl  Tl1  1  0.92  0.71  0.71  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.71  0.92  0.71  1.0

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