data_Ge2S3I2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.25
_cell_length_b   10.25
_cell_length_c   30.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge2S3I2
_chemical_formula_sum   'Ge8 S12 I8'
_cell_volume   2728.31
_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  Ge0  1  0.36  0.84  0.52  1.0
  Ge  Ge1  1  0.99  0.97  0.58  1.0
  Ge  Ge2  1  0.86  0.22  0.58  1.0
  Ge  Ge3  1  0.24  0.34  0.58  1.0
  Ge  Ge4  1  0.4  0.05  0.74  1.0
  Ge  Ge5  1  0.16  0.68  0.74  1.0
  Ge  Ge6  1  0.53  0.8  0.74  1.0
  Ge  Ge7  1  0.03  0.18  0.8  1.0
  S  S8  1  0.87  0.2  0.51  1.0
  S  S9  1  0.01  0.99  0.51  1.0
  S  S10  1  0.21  0.34  0.51  1.0
  S  S11  1  0.21  0.13  0.62  1.0
  S  S12  1  0.07  0.4  0.62  1.0
  S  S13  1  0.8  0.99  0.62  1.0
  S  S14  1  0.59  0.03  0.71  1.0
  S  S15  1  0.18  0.89  0.71  1.0
  S  S16  1  0.32  0.62  0.71  1.0
  S  S17  1  0.52  0.82  0.82  1.0
  S  S18  1  0.39  0.03  0.82  1.0
  S  S19  1  0.18  0.68  0.82  1.0
  I  I20  1  0.36  0.84  0.6  1.0
  I  I21  1  0.5  0.55  0.6  1.0
  I  I22  1  0.66  0.28  0.6  1.0
  I  I23  1  0.93  0.7  0.6  1.0
  I  I24  1  0.73  0.74  0.72  1.0
  I  I25  1  0.89  0.47  0.72  1.0
  I  I26  1  0.47  0.32  0.72  1.0
  I  I27  1  0.03  0.18  0.72  1.0

Ge Ge Ge Ge Ge Ge Ge Ge S S S S S S S S S S S S I I I I I I I I 0 20 o o o 1 13 o o o 1 23 o o o 1 9 + o o 1 11 + + o 2 22 o o o 2 8 o o o 2 13 o - o 2 12 + o o 3 10 o o o 3 12 o o o 3 11 o o o 3 21 o o o 4 15 o - o 4 18 o o o 4 26 o o o 4 14 o o o 5 25 - o o 5 15 o o o 5 16 o o o 5 19 o o o 6 16 o o o 6 14 o + o 6 17 o o o 6 24 o o o 7 27 o o o 
data_Ge2S3I2
_symmetry_space_group_name_H-M   P-3
_cell_length_a   10.25
_cell_length_b   10.25
_cell_length_c   30.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   147
_chemical_formula_structural   Ge2S3I2
_chemical_formula_sum   'Ge8 S12 I8'
_cell_volume   2728.31
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x-y, z'
  4  'y, -x+y, -z'
  5  '-x+y, -x, z'
  6  'x-y, x, -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  6  0.17  0.71  0.42  1.0
  Ge  Ge1  2  0.33  0.67  0.64  1.0
  S  S2  6  0.11  0.48  0.45  1.0
  S  S3  6  0.17  0.69  0.35  1.0
  I  I4  6  0.04  0.23  0.56  1.0
  I  I5  2  0.33  0.67  0.56  1.0
