data_[K12Cd6Ni6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Cd  1.6900  1.5500  1.0900
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.5147]
_cell_length_b [7.5147]
_cell_length_c [38.7100]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2CdNiBr6]
_chemical_formula_sum '[K12 Cd6 Ni6 Br36]'
_cell_volume [1893.1145]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1203  1
  K  K1  6  0.0000  0.0000  0.3015  1
  Cd  Cd2  6  0.0000  0.0000  0.4153  1
  Ni  Ni3  3  -0.0000  -0.0000  0.5000  1
  Ni  Ni4  3  0.0000  0.0000  0.0000  1
  Br  Br5  18  0.0092  0.5046  0.1277  1
  Br  Br6  18  0.0139  0.5069  0.7056  1
]