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 [P2_1/c]
_cell_length_a [7.3685]
_cell_length_b [9.4614]
_cell_length_c [13.4548]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.8984]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAuI3]
_chemical_formula_sum '[K4 Au4 I12]'
_cell_volume [804.8975]
_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  0.1891  0.1172  0.7489  1
  Au  Au1  2  0.0000  0.0000  0.0000  1
  Au  Au2  2  0.5000  0.0000  0.5000  1
  I  I3  4  0.1754  0.1598  0.4679  1
  I  I4  4  0.2560  0.6527  0.4653  1
  I  I5  4  0.3408  0.5073  0.7691  1
]