data_GeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.3
_cell_length_b   6.3
_cell_length_c   6.3
_cell_angle_alpha   31.32
_cell_angle_beta   31.32
_cell_angle_gamma   31.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS2
_chemical_formula_sum   'Ge1 S2'
_cell_volume   60.05
_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  0.96  1.0
  S  S1  1  0.0  0.0  0.46  1.0
  S  S2  1  0.0  0.0  0.52  1.0

data_GeS2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.89
_cell_length_b   3.4
_cell_length_c   6.3
_cell_angle_alpha   90.0
_cell_angle_beta   108.16
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeS2
_chemical_formula_sum   'Ge2 S4'
_cell_volume   120.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.04  1.0
  S  S1  2  0.0  0.0  0.48  1.0
  S  S2  2  0.0  0.0  0.54  1.0

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