data_[Pb2Au2I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pb  2.3300  1.8000  1.1225
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7183]
_cell_length_b [4.6872]
_cell_length_c [15.2523]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.1056]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PbAuI4]
_chemical_formula_sum '[Pb2 Au2 I8]'
_cell_volume [503.6679]
_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
[
  Pb  Pb0  2  0.5000  0.0000  0.5000  1
  Au  Au1  2  0.0000  0.0000  0.0000  1
  I  I2  4  0.1997  0.5009  0.3782  1
  I  I3  4  0.2744  0.6686  0.1327  1
]