data_[K1Cu1Au1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cu  1.9000  1.3500  0.8200
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.9610]
_cell_length_b [6.4531]
_cell_length_c [9.5215]
_cell_angle_alpha [95.3385]
_cell_angle_beta [90.3261]
_cell_angle_gamma [106.8228]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KCuAuBr6]
_chemical_formula_sum '[K1 Cu1 Au1 Br6]'
_cell_volume [348.8666]
_cell_formula_units_Z [1]
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  1  0.9873  0.0044  0.0198  1
  Cu  Cu1  1  0.6563  0.4618  0.3326  1
  Au  Au2  1  0.3516  0.5318  0.6590  1
  Br  Br3  1  0.0199  0.6670  0.2536  1
  Br  Br4  1  0.3145  0.2501  0.4533  1
  Br  Br5  1  0.4265  0.8210  0.8580  1
  Br  Br6  1  0.5543  0.2086  0.1281  1
  Br  Br7  1  0.7074  0.7323  0.5380  1
  Br  Br8  1  0.9825  0.3229  0.7578  1
]