data_[K4Au4Br12]
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 [P2_1/c]
_cell_length_a [8.7534]
_cell_length_b [8.7914]
_cell_length_c [10.7245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.1122]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [KAuBr3]
_chemical_formula_sum '[K4 Au4 Br12]'
_cell_volume [721.0397]
_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  0.2492  0.1483  0.7207  1.0
  Au  Au1  4  0.2936  0.6991  0.8142  1.0
  Br  Br2  4  0.0524  0.5140  0.7082  1.0
  Br  Br3  4  0.2632  0.7148  0.0563  1.0
  Br  Br4  4  0.4308  0.1528  0.0766  1.0
]