data_TlGeI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.41
_cell_length_b   4.45
_cell_length_c   16.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGeI3
_chemical_formula_sum   'Tl4 Ge4 I12'
_cell_volume   768.29
_cell_formula_units_Z   4
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  0.73  0.11  0.16  1.0
  Tl  Tl1  1  0.68  0.34  0.41  1.0
  Tl  Tl2  1  0.52  0.11  0.69  1.0
  Tl  Tl3  1  0.89  0.34  0.88  1.0
  Ge  Ge4  1  0.92  0.11  0.32  1.0
  Ge  Ge5  1  0.49  0.34  0.25  1.0
  Ge  Ge6  1  0.72  0.11  0.96  1.0
  Ge  Ge7  1  0.69  0.34  0.61  1.0
  I  I8  1  0.25  0.34  0.84  1.0
  I  I9  1  0.16  0.11  0.72  1.0
  I  I10  1  0.05  0.34  0.44  1.0
  I  I11  1  0.36  0.11  0.13  1.0
  I  I12  1  0.69  0.34  0.42  1.0
  I  I13  1  0.72  0.11  0.14  1.0
  I  I14  1  0.49  0.34  0.43  1.0
  I  I15  1  0.92  0.11  0.14  1.0
  I  I16  1  0.35  0.34  0.06  1.0
  I  I17  1  0.06  0.11  0.51  1.0
  I  I18  1  0.15  0.34  0.79  1.0
  I  I19  1  0.26  0.11  0.78  1.0

data_TlGeI3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.45
_cell_length_b   10.41
_cell_length_c   16.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlGeI3
_chemical_formula_sum   'Tl4 Ge4 I12'
_cell_volume   768.29
_cell_formula_units_Z   4
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  0.39  0.02  0.38  1.0
  Tl  Tl1  2  0.39  0.82  0.91  1.0
  Ge  Ge2  2  0.39  0.01  0.18  1.0
  Ge  Ge3  2  0.39  0.22  0.54  1.0
  I  I4  2  0.39  0.01  0.36  1.0
  I  I5  2  0.39  0.22  0.36  1.0
  I  I6  2  0.39  0.35  0.72  1.0
  I  I7  2  0.39  0.45  0.94  1.0
  I  I8  2  0.39  0.56  0.99  1.0
  I  I9  2  0.39  0.66  0.34  1.0

Tl Tl Tl Tl Ge Ge Ge Ge I I I I I I I I I I I I