data_[Cs8K4Cu4Br20]
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
  Cu  1.9000  1.3500  0.8200
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6621]
_cell_length_b [21.3387]
_cell_length_c [15.6304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cs2KCuBr5]
_chemical_formula_sum '[Cs8 K4 Cu4 Br20]'
_cell_volume [1554.9541]
_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  0.0000  0.1311  0.6958  1.0
  Cs  Cs1  4  0.0000  0.1342  0.3508  1.0
  K  K2  4  0.0000  0.1958  0.0506  1.0
  Cu  Cu3  4  0.0000  0.4340  0.3887  1.0
  Br  Br4  4  0.0000  0.0448  0.9478  1.0
  Br  Br5  4  0.0000  0.3016  0.6944  1.0
  Br  Br6  4  0.0000  0.3226  0.3950  1.0
  Br  Br7  4  0.0000  0.3472  0.0263  1.0
  Br  Br8  4  0.0000  0.4940  0.7746  1.0
]