data_GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43
_cell_length_b   7.43
_cell_length_c   3.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS3
_chemical_formula_sum   'Ge2 S6'
_cell_volume   165.15
_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
  Ge  Ge0  1  0.5  0.06  0.9  1.0
  Ge  Ge1  1  0.5  0.94  0.7  1.0
  S  S2  1  0.5  0.02  0.9  1.0
  S  S3  1  0.5  0.98  0.7  1.0
  S  S4  1  0.36  0.67  0.9  1.0
  S  S5  1  0.64  0.33  0.7  1.0
  S  S6  1  0.36  0.33  0.7  1.0
  S  S7  1  0.64  0.67  0.9  1.0

data_GeS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.6
_cell_length_b   7.0
_cell_length_c   7.43
_cell_angle_alpha   118.11
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   GeS3
_chemical_formula_sum   'Ge2 S6'
_cell_volume   165.15
_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
  Ge  Ge0  2  0.4  0.06  0.56  1.0
  S  S1  2  0.4  0.02  0.52  1.0
  S  S2  2  0.4  0.67  0.03  1.0
  S  S3  2  0.4  0.67  0.31  1.0

Ge Ge S S S S S S