data_[In2Au2S4]
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 [P2_1]
_cell_length_a [3.8073]
_cell_length_b [6.4028]
_cell_length_c [8.8964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8615]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [4]
_chemical_formula_structural [InAuS2]
_chemical_formula_sum '[In2 Au2 S4]'
_cell_volume [212.9865]
_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  2  0.2938  0.9180  0.5985  1.0
  Au  Au1  2  0.0003  0.1223  0.0021  1.0
  S  S2  2  0.1063  0.3757  0.1918  1.0
  S  S3  2  0.2913  0.3166  0.5876  1.0
]