data_Tl2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   5.55
_cell_angle_alpha   123.71
_cell_angle_beta   123.71
_cell_angle_gamma   83.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2GeBr
_chemical_formula_sum   'Tl2 Ge1 Br1'
_cell_volume   113.19
_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  0.62  0.0  0.07  1.0
  Tl  Tl3  1  0.0  0.62  0.07  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.13  1.0

data_Tl2GeBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.4
_cell_length_b   7.4
_cell_length_c   5.55
_cell_angle_alpha   90.0
_cell_angle_beta   131.84
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Tl2GeBr
_chemical_formula_sum   'Tl4 Ge2 Br2'
_cell_volume   226.37
_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  4  0.19  0.81  0.45  1.0
  Ge  Ge1  2  0.0  0.0  0.0  1.0
  Br  Br2  2  0.0  0.0  0.13  1.0

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