data_[K12Au4S2I2]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3597]
_cell_length_b [8.8584]
_cell_length_c [14.4531]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3443]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [K6Au2SI]
_chemical_formula_sum '[K12 Au4 S2 I2]'
_cell_volume [894.1133]
_cell_formula_units_Z [2]
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  0.0808  0.5715  0.2297  1.0
  K  K1  4  0.2469  0.2122  0.0842  1.0
  K  K2  4  0.3629  0.6698  0.0684  1.0
  Au  Au3  4  0.2882  0.5796  0.7555  1.0
  S  S4  2  0.0000  0.0000  0.5000  1.0
  I  I5  2  0.5000  0.0000  0.0000  1.0
]