data_[Ge6S6]
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 [Pmmn]
_cell_length_a [3.8030]
_cell_length_b [16.4235]
_cell_length_c [3.9751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [GeS]
_chemical_formula_sum '[Ge6 S6]'
_cell_volume [248.2816]
_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  4  0.0000  0.1645  0.2106  1
  Ge  Ge1  2  0.0000  0.5000  0.2811  1
  S  S2  4  0.0000  0.3360  0.2095  1
  S  S3  2  0.0000  0.0000  0.2789  1
]