data_[Pb4Au4I12]
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 [7.5572]
_cell_length_b [8.2844]
_cell_length_c [14.3751]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.5350]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PbAuI3]
_chemical_formula_sum '[Pb4 Au4 I12]'
_cell_volume [775.1741]
_cell_formula_units_Z [4]
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  4  0.3303  0.6027  0.2528  1
  Au  Au1  4  0.3317  0.1161  0.4227  1
  I  I2  4  0.0711  0.5613  0.7474  1
  I  I3  4  0.2527  0.1889  0.5856  1
  I  I4  4  0.3801  0.6755  0.5749  1
]