data_[K16Au6Br8]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4715]
_cell_length_b [13.4568]
_cell_length_c [9.4665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.5745]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K8Au3Br4]
_chemical_formula_sum '[K16 Au6 Br8]'
_cell_volume [1222.4650]
_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  0.0000  0.2470  0.0000  1
  K  K1  4  0.0000  0.2493  0.5000  1
  K  K2  4  0.2446  0.0000  0.9960  1
  K  K3  4  0.2447  0.0000  0.4923  1
  Au  Au4  4  0.2500  0.2500  0.0000  1
  Au  Au5  2  0.0000  0.5000  0.5000  1
  Br  Br6  4  0.2500  0.2500  0.5000  1
  Br  Br7  2  0.0000  0.0000  0.0000  1
  Br  Br8  2  0.0000  0.0000  0.5000  1
]