data_GeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.76
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   112.83
_cell_angle_beta   112.83
_cell_angle_gamma   112.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS3
_chemical_formula_sum   'Ge1 S3'
_cell_volume   70.89
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  S  S1  1  0.98  0.85  0.3  1.0
  S  S2  1  0.0  0.29  0.3  1.0
  S  S3  1  0.02  0.85  0.3  1.0

data_GeS3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.9
_cell_length_b   4.76
_cell_length_c   4.76
_cell_angle_alpha   112.83
_cell_angle_beta   105.85
_cell_angle_gamma   105.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS3
_chemical_formula_sum   'Ge1 S3'
_cell_volume   70.89
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  S  S1  1  0.3  0.28  0.45  1.0
  S  S2  1  0.3  0.3  0.01  1.0
  S  S3  1  0.3  0.32  0.45  1.0

Ge S S S
Ge S S S 0 2 o o o 0 3 o - o 0 1 - - o 1 3 + o o 