data_[Cs1Cu1Au1Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [6.3001]
_cell_length_b [6.8752]
_cell_length_c [9.4522]
_cell_angle_alpha [88.9748]
_cell_angle_beta [82.2047]
_cell_angle_gamma [72.1610]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CsCuAuBr6]
_chemical_formula_sum '[Cs1 Cu1 Au1 Br6]'
_cell_volume [386.0126]
_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
[
  Cs  Cs0  1  0.9799  0.9750  0.0417  1.0
  Cu  Cu1  1  0.5499  0.6517  0.3345  1.0
  Au  Au2  1  0.4691  0.3603  0.6545  1.0
  Br  Br3  1  0.1712  0.4210  0.8627  1.0
  Br  Br4  1  0.2832  0.7010  0.5579  1.0
  Br  Br5  1  0.3939  0.9985  0.2783  1.0
  Br  Br6  1  0.6596  0.0155  0.7339  1.0
  Br  Br7  1  0.7309  0.5442  0.0983  1.0
  Br  Br8  1  0.7623  0.3328  0.4386  1.0
]