data_[Fe8Ge8S8O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbca]
_cell_length_a [6.2479]
_cell_length_b [7.7737]
_cell_length_c [11.0579]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [61]
_chemical_formula_structural [FeGeSO]
_chemical_formula_sum '[Fe8 Ge8 S8 O8]'
_cell_volume [537.0701]
_cell_formula_units_Z [8]
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
[
  Fe  Fe0  8  0.1068  0.1961  0.0716  1
  Ge  Ge1  8  0.1941  0.5091  0.7493  1
  S  S2  8  0.2455  0.5648  0.4538  1
  O  O3  8  0.0538  0.1559  0.7239  1
]