data_GeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.51
_cell_length_b   3.51
_cell_length_c   11.31
_cell_angle_alpha   92.87
_cell_angle_beta   92.87
_cell_angle_gamma   60.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GeS4
_chemical_formula_sum   'Ge1 S4'
_cell_volume   120.58
_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  0.37  0.0  0.91  1.0
  S  S2  1  0.05  0.0  0.38  1.0
  S  S3  1  0.2  0.0  0.21  1.0
  S  S4  1  0.22  0.0  0.09  1.0

data_GeS4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.51
_cell_length_b   6.09
_cell_length_c   11.31
_cell_angle_alpha   90.0
_cell_angle_beta   92.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   GeS4
_chemical_formula_sum   'Ge2 S8'
_cell_volume   241.27
_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  0.0  1.0
  S  S1  2  0.05  0.0  0.38  1.0
  S  S2  2  0.2  0.0  0.21  1.0
  S  S3  2  0.22  0.0  0.09  1.0
  S  S4  2  0.37  0.0  0.91  1.0

Ge S S S S