data_[Ge1S5F1]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4317]
_cell_length_b [5.1001]
_cell_length_c [9.3411]
_cell_angle_alpha [104.7046]
_cell_angle_beta [92.5279]
_cell_angle_gamma [102.5798]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GeS5F]
_chemical_formula_sum '[Ge1 S5 F1]'
_cell_volume [198.2026]
_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  0.7671  0.9957  0.2631  1
  S  S1  1  0.0550  0.0976  0.9335  1
  S  S2  1  0.4379  0.3217  0.8592  1
  S  S3  1  0.5154  0.5996  0.3556  1
  S  S4  1  0.6911  0.0347  0.7715  1
  S  S5  1  0.8379  0.4526  0.4455  1
  F  F6  1  0.1648  0.9675  0.3102  1
]