data_Tl2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92
_cell_length_b   3.92
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2CuBr
_chemical_formula_sum   'Tl2 Cu1 Br1'
_cell_volume   119.31
_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  0.96  0.96  0.78  1.0
  Tl  Tl3  1  0.0  0.0  0.03  1.0
  Cu  Cu1  1  0.0  0.0  0.98  1.0
  Br  Br0  1  0.96  0.96  0.61  1.0

data_Tl2CuBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2CuBr
_chemical_formula_sum   'Tl4 Cu2 Br2'
_cell_volume   238.63
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.03  1.0
  Tl  Tl1  2  0.46  0.5  0.78  1.0
  Cu  Cu2  2  0.0  0.0  0.98  1.0
  Br  Br3  2  0.46  0.5  0.61  1.0

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