data_TlGeBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.77
_cell_length_b   4.22
_cell_length_c   15.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlGeBr3
_chemical_formula_sum   'Tl4 Ge4 Br12'
_cell_volume   644.18
_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  0.66  0.17  0.47  1.0
  Tl  Tl1  1  0.1  0.06  0.14  1.0
  Tl  Tl2  1  0.55  0.17  0.95  1.0
  Tl  Tl3  1  0.22  0.06  0.66  1.0
  Ge  Ge4  1  0.62  0.06  0.67  1.0
  Ge  Ge5  1  0.15  0.17  0.95  1.0
  Ge  Ge6  1  0.5  0.06  0.76  1.0
  Ge  Ge7  1  0.26  0.17  0.86  1.0
  Br  Br8  1  0.27  0.17  0.11  1.0
  Br  Br9  1  0.5  0.06  0.51  1.0
  Br  Br10  1  0.15  0.17  0.7  1.0
  Br  Br11  1  0.62  0.06  0.92  1.0
  Br  Br12  1  0.12  0.06  0.78  1.0
  Br  Br13  1  0.65  0.17  0.84  1.0
  Br  Br14  1  1.0  0.06  0.03  1.0
  Br  Br15  1  0.77  0.17  0.59  1.0
  Br  Br16  1  0.88  0.06  0.35  1.0
  Br  Br17  1  0.89  0.17  0.27  1.0
  Br  Br18  1  0.76  0.06  0.08  1.0
  Br  Br19  1  0.01  0.17  0.54  1.0

data_TlGeBr3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.22
_cell_length_b   9.77
_cell_length_c   15.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   TlGeBr3
_chemical_formula_sum   'Tl4 Ge4 Br12'
_cell_volume   644.18
_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  0.44  0.22  0.34  1.0
  Tl  Tl1  2  0.44  0.34  0.86  1.0
  Ge  Ge2  2  0.44  0.62  0.95  1.0
  Ge  Ge3  2  0.44  0.74  0.86  1.0
  Br  Br4  2  0.44  0.62  0.7  1.0
  Br  Br5  2  0.44  0.73  0.11  1.0
  Br  Br6  2  0.44  0.12  0.22  1.0
  Br  Br7  2  0.44  0.23  0.97  1.0
  Br  Br8  2  0.44  0.88  0.27  1.0
  Br  Br9  2  0.44  0.99  0.54  1.0

Tl Tl Tl Tl Ge Ge Ge Ge Br Br Br Br Br Br Br Br Br Br Br Br