data_GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.17
_cell_length_b   6.17
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS3
_chemical_formula_sum   'Ge2 S6'
_cell_volume   163.14
_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  0.09  0.78  0.71  1.0
  Ge  Ge1  1  0.0  0.56  0.24  1.0
  S  S2  1  0.17  0.24  0.71  1.0
  S  S3  1  0.83  0.24  0.71  1.0
  S  S4  1  0.0  0.21  0.71  1.0
  S  S5  1  0.91  0.1  0.24  1.0
  S  S6  1  0.26  0.1  0.24  1.0
  S  S7  1  0.09  0.14  0.24  1.0

data_GeS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.94
_cell_length_b   6.17
_cell_length_c   6.17
_cell_angle_alpha   120.0
_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   163.14
_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  0.24  0.04  0.61  1.0
  S  S1  2  0.24  0.13  0.07  1.0
  S  S2  2  0.24  0.78  0.07  1.0
  S  S3  2  0.24  0.96  0.04  1.0

Ge Ge S S S S S S