data_[Au2S2I2]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pma2]
_cell_length_a [4.5823]
_cell_length_b [22.4334]
_cell_length_c [4.7265]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [28]
_chemical_formula_structural [AuSI]
_chemical_formula_sum '[Au2 S2 I2]'
_cell_volume [485.8719]
_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
[
  Au  Au0  2  0.2500  0.9418  0.2726  1
  S  S1  2  0.2500  0.0448  0.4098  1
  I  I2  2  0.2500  0.8344  0.0556  1
]