data_[Au1S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.0736]
_cell_length_b [4.2312]
_cell_length_c [5.4501]
_cell_angle_alpha [92.6293]
_cell_angle_beta [108.7793]
_cell_angle_gamma [96.7371]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AuS2]
_chemical_formula_sum '[Au1 S2]'
_cell_volume [87.9762]
_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
[
  Au  Au0  1  0.0000  0.5000  0.0000  1.0
  S  S1  2  0.1809  0.6324  0.4432  1.0
]