data_[K4Au4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.9170]
_cell_length_b [8.0644]
_cell_length_c [8.8638]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.4466]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KAuI3]
_chemical_formula_sum '[K4 Au4 I12]'
_cell_volume [847.0866]
_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
[
  K  K0  4  0.2037  0.5000  0.2037  1.0
  Au  Au1  2  0.0000  0.0000  0.0000  1.0
  Au  Au2  2  0.0000  0.5000  0.5000  1.0
  I  I3  8  0.0534  0.2360  0.8267  1.0
  I  I4  4  0.2207  0.5000  0.6159  1.0
]