data_[K4Cu8Br12]
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 [Cmcm]
_cell_length_a [10.1118]
_cell_length_b [13.2224]
_cell_length_c [5.1933]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KCu2Br3]
_chemical_formula_sum '[K4 Cu8 Br12]'
_cell_volume [694.3489]
_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  0.0000  0.2850  0.7500  1.0
  Cu  Cu1  8  0.1802  0.0000  0.0000  1.0
  Br  Br2  8  0.2051  0.3699  0.2500  1.0
  Br  Br3  4  0.0000  0.1048  0.2500  1.0
]