data_Ge2S3Br2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.54
_cell_length_b   9.87
_cell_length_c   9.89
_cell_angle_alpha   93.9
_cell_angle_beta   115.2
_cell_angle_gamma   90.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2S3Br2
_chemical_formula_sum   'Ge8 S12 Br8'
_cell_volume   752.34
_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
  Ge  Ge8  1  0.2  0.38  0.81  1.0
  Ge  Ge9  1  0.11  0.81  0.11  1.0
  Ge  Ge10  1  0.5  0.4  0.38  1.0
  Ge  Ge11  1  0.8  0.79  0.55  1.0
  Ge  Ge12  1  0.28  0.64  0.57  1.0
  Ge  Ge13  1  0.02  0.56  0.36  1.0
  Ge  Ge14  1  0.26  0.67  0.16  1.0
  Ge  Ge15  1  0.05  0.53  0.76  1.0
  S  S16  1  0.72  0.8  0.98  1.0
  S  S17  1  0.58  0.39  0.95  1.0
  S  S18  1  0.24  0.62  0.66  1.0
  S  S19  1  0.07  0.57  0.27  1.0
  S  S20  1  0.65  0.45  0.55  1.0
  S  S21  1  0.65  0.74  0.37  1.0
  S  S22  1  0.27  0.08  0.73  1.0
  S  S23  1  0.04  0.11  0.2  1.0
  S  S24  1  0.86  0.26  0.86  1.0
  S  S25  1  0.44  0.93  0.06  1.0
  S  S26  1  0.99  0.59  0.51  1.0
  S  S27  1  0.31  0.6  0.41  1.0
  Br  Br0  1  0.35  0.26  0.53  1.0
  Br  Br1  1  0.96  0.93  0.39  1.0
  Br  Br2  1  0.48  0.37  0.21  1.0
  Br  Br3  1  0.83  0.83  0.71  1.0
  Br  Br4  1  0.95  0.08  0.89  1.0
  Br  Br5  1  0.35  0.11  0.04  1.0
  Br  Br6  1  0.48  0.42  0.27  1.0
  Br  Br7  1  0.82  0.77  0.65  1.0

data_Ge2S3Br2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   8.54
_cell_length_b   9.87
_cell_length_c   9.89
_cell_angle_alpha   93.9
_cell_angle_beta   115.2
_cell_angle_gamma   90.12
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ge2S3Br2
_chemical_formula_sum   'Ge8 S12 Br8'
_cell_volume   752.34
_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
  Ge  Ge0  2  0.04  0.29  0.35  1.0
  Ge  Ge1  2  0.11  0.57  0.7  1.0
  Ge  Ge2  2  0.13  0.54  0.1  1.0
  Ge  Ge3  2  0.35  0.3  0.92  1.0
  S  S4  2  0.09  0.52  0.2  1.0
  S  S5  2  0.12  0.99  0.26  1.0
  S  S6  2  0.16  0.51  0.95  1.0
  S  S7  2  0.29  0.84  0.6  1.0
  S  S8  2  0.43  0.29  0.48  1.0
  S  S9  2  0.5  0.64  0.91  1.0
  Br  Br10  2  0.19  0.16  0.07  1.0
  Br  Br11  2  0.2  0.01  0.58  1.0
  Br  Br12  2  0.33  0.27  0.75  1.0
  Br  Br13  2  0.33  0.33  0.81  1.0

Ge Ge Ge Ge Ge Ge Ge Ge S S S S S S S S S S S S Br Br Br Br Br Br Br Br