data_TlGeCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74
_cell_length_b   7.2
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   109.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGeCl3
_chemical_formula_sum   'Tl2 Ge2 Cl6'
_cell_volume   324.69
_cell_formula_units_Z   2
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  0.02  0.8  0.41  1.0
  Tl  Tl1  1  0.91  0.4  0.45  1.0
  Ge  Ge2  1  0.8  0.8  0.98  1.0
  Ge  Ge3  1  0.12  0.4  0.87  1.0
  Cl  Cl4  1  0.0  0.04  0.56  1.0
  Cl  Cl5  1  0.92  0.64  0.3  1.0
  Cl  Cl6  1  0.74  0.4  0.91  1.0
  Cl  Cl7  1  0.19  0.8  0.95  1.0
  Cl  Cl8  1  0.92  0.16  0.3  1.0
  Cl  Cl9  1  0.0  0.56  0.56  1.0

data_TlGeCl3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.74
_cell_length_b   7.2
_cell_length_c   8.35
_cell_angle_alpha   90.0
_cell_angle_beta   109.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlGeCl3
_chemical_formula_sum   'Tl2 Ge2 Cl6'
_cell_volume   324.69
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.45  0.3  0.02  1.0
  Ge  Ge1  2  0.34  0.7  0.56  1.0
  Cl  Cl2  2  0.27  0.3  0.48  1.0
  Cl  Cl3  2  0.46  0.06  0.87  1.0
  Cl  Cl4  2  0.46  0.54  0.87  1.0

Tl Tl Ge Ge Cl Cl Cl Cl Cl Cl
Tl Tl Ge Ge Cl Cl Cl Cl Cl Cl 0 5 - o o 0 4 o + o 1 9 + o o 1 8 o o o 2 5 o o + 2 7 + o o 3 9 o o o 3 6 - o o 4 8 - o o 