data_Tl2HgBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.64
_cell_length_b   9.64
_cell_length_c   9.64
_cell_angle_alpha   24.33
_cell_angle_beta   24.33
_cell_angle_gamma   24.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2HgBr
_chemical_formula_sum   'Tl2 Hg1 Br1'
_cell_volume   133.55
_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  0.0  0.0  0.07  1.0
  Tl  Tl3  1  0.0  0.0  0.97  1.0
  Hg  Hg1  1  0.0  0.0  0.02  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Tl2HgBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.03
_cell_length_b   4.06
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   104.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2HgBr
_chemical_formula_sum   'Tl4 Hg2 Br2'
_cell_volume   267.09
_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  0.93  1.0
  Tl  Tl1  2  -0.0  0.0  0.03  1.0
  Hg  Hg2  2  -0.0  0.0  0.98  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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