data_[Sn1Au1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5320]
_cell_length_b [7.9061]
_cell_length_c [8.4466]
_cell_angle_alpha [80.8302]
_cell_angle_beta [71.9348]
_cell_angle_gamma [84.4398]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [SnAuI6]
_chemical_formula_sum '[Sn1 Au1 I6]'
_cell_volume [408.8749]
_cell_formula_units_Z [1]
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
[
  Sn  Sn0  1  0.0000  0.0000  0.0000  1.0
  Au  Au1  1  0.5000  0.5000  0.0000  1.0
  I  I2  2  0.1650  0.2882  0.1385  1.0
  I  I3  2  0.2674  0.7318  0.1902  1.0
  I  I4  2  0.3003  0.9876  0.6645  1.0
]