data_[K12Cu4Br20]
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
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [8.9776]
_cell_length_b [8.9776]
_cell_length_c [14.9463]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [K3CuBr5]
_chemical_formula_sum '[K12 Cu4 Br20]'
_cell_volume [1204.6404]
_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  8  0.1591  0.3409  0.0000  1.0
  K  K1  4  0.0000  0.0000  0.2500  1.0
  Cu  Cu2  4  0.0000  0.5000  0.2500  1.0
  Br  Br3  16  0.1449  0.3551  0.3531  1.0
  Br  Br4  4  0.0000  0.0000  0.0000  1.0
]