data_[Al1Au1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  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 [6.3797]
_cell_length_b [7.6441]
_cell_length_c [8.5732]
_cell_angle_alpha [65.2532]
_cell_angle_beta [70.3450]
_cell_angle_gamma [85.9834]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [AlAuI6]
_chemical_formula_sum '[Al1 Au1 I6]'
_cell_volume [356.3479]
_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
[
  Al  Al0  1  0.0000  0.0000  0.0000  1.0
  Au  Au1  1  0.5000  0.5000  0.0000  1.0
  I  I2  2  0.0385  0.8248  0.3209  1.0
  I  I3  2  0.2766  0.3581  0.8504  1.0
  I  I4  2  0.3816  0.8493  0.8106  1.0
]