data_[In2Au2S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Au  2.5400  1.3500  1.0700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3922]
_cell_length_b [5.5526]
_cell_length_c [17.9872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [98.8633]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [InAuS]
_chemical_formula_sum '[In2 Au2 S2]'
_cell_volume [532.1222]
_cell_formula_units_Z [2]
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
[
  In  In0  1  0.0687  0.6963  0.4433  1
  In  In1  1  0.5021  0.3164  0.4653  1
  Au  Au2  1  0.6202  0.8410  0.4848  1
  Au  Au3  1  0.9923  0.1954  0.4320  1
  S  S4  1  0.2931  0.7115  0.5765  1
  S  S5  1  0.3219  0.3535  0.5981  1
]