data_[Ge1Au1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ge  2.0100  1.2500  0.7700
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.6525]
_cell_length_b [4.4944]
_cell_length_c [5.9819]
_cell_angle_alpha [89.0315]
_cell_angle_beta [87.1265]
_cell_angle_gamma [79.6201]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [GeAuS2]
_chemical_formula_sum '[Ge1 Au1 S2]'
_cell_volume [96.4651]
_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  0.4901  0.9246  0.3314  1
  Au  Au1  1  0.7669  0.1980  0.8703  1
  S  S2  1  0.4513  0.4267  0.1881  1
  S  S3  1  0.9765  0.8543  0.5875  1
]