data_[Cs12K4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7293]
_cell_length_b [16.5983]
_cell_length_c [9.4796]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cs3KAu]
_chemical_formula_sum '[Cs12 K4 Au4]'
_cell_volume [1492.1570]
_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
[
  Cs  Cs0  4  0.0286  0.2371  0.4158  1.0
  Cs  Cs1  4  0.3608  0.2196  0.8747  1.0
  Cs  Cs2  2  0.1271  0.5000  0.8241  1.0
  Cs  Cs3  2  0.1380  0.0000  0.2020  1.0
  K  K4  2  0.0850  0.0000  0.6747  1.0
  K  K5  2  0.1009  0.5000  0.3595  1.0
  Au  Au6  4  0.3475  0.0881  0.5406  1.0
]