data_[Ge6S12]
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 [6.9511]
_cell_length_b [6.9511]
_cell_length_c [11.9958]
_cell_angle_alpha [99.9254]
_cell_angle_beta [99.9254]
_cell_angle_gamma [113.8965]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GeS2]
_chemical_formula_sum '[Ge6 S12]'
_cell_volume [502.7621]
_cell_formula_units_Z [6]
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  0.2591  0.5078  0.7810  1.0
  Ge  Ge1  1  0.7285  0.4878  0.7220  1.0
  Ge  Ge2  1  0.7325  0.4853  0.2205  1.0
  Ge  Ge3  1  0.7476  0.7511  0.0029  1.0
  Ge  Ge4  1  0.7619  0.0121  0.2746  1.0
  Ge  Ge5  1  0.9971  0.4889  0.4989  1.0
  S  S6  1  0.0729  0.6470  0.3533  1.0
  S  S7  1  0.2991  0.7179  0.6495  1.0
  S  S8  1  0.4033  0.2762  0.7392  1.0
  S  S9  1  0.4048  0.7335  0.9622  1.0
  S  S10  1  0.5257  0.1426  0.2382  1.0
  S  S11  1  0.5341  0.6601  0.2579  1.0
  S  S12  1  0.6939  0.5106  0.5378  1.0
  S  S13  1  0.7748  0.4462  0.0387  1.0
  S  S14  1  0.8925  0.8091  0.8504  1.0
  S  S15  1  0.9090  0.2786  0.7643  1.0
  S  S16  1  0.9664  0.0433  0.1459  1.0
  S  S17  1  0.9768  0.1502  0.4589  1.0
]