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 [Cm]
_cell_length_a [12.1434]
_cell_length_b [12.5574]
_cell_length_c [7.5145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [127.5180]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KAuI3]
_chemical_formula_sum '[K4 Au4 I12]'
_cell_volume [908.8644]
_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  0.4808  0.2129  0.0059  1.0
  Au  Au1  2  0.1110  0.0000  0.4950  1.0
  Au  Au2  2  0.3745  0.5000  0.4446  1.0
  I  I3  4  0.3815  0.2854  0.4444  1.0
  I  I4  2  0.1350  0.5000  0.4028  1.0
  I  I5  2  0.2316  0.0000  0.9325  1.0
  I  I6  2  0.3631  0.0000  0.5643  1.0
  I  I7  2  0.4361  0.5000  0.0470  1.0
]