data_[Ge2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.0757]
_cell_length_b [5.9238]
_cell_length_c [18.4972]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [96.9254]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GeS3]
_chemical_formula_sum '[Ge2 S6]'
_cell_volume [552.0979]
_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  0.0265  0.4699  0.4940  1
  Ge  Ge1  1  0.5454  0.9386  0.4996  1
  S  S2  1  0.0728  0.2440  0.5959  1
  S  S3  1  0.2242  0.7848  0.4236  1
  S  S4  1  0.2521  0.2407  0.4108  1
  S  S5  1  0.4381  0.1414  0.5998  1
  S  S6  1  0.7268  0.6694  0.5591  1
  S  S7  1  0.7501  0.2141  0.4173  1
]