data_[K12Ni6Pb6Br36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ni  1.9100  1.3500  0.7400
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.6265]
_cell_length_b [7.6265]
_cell_length_c [41.9779]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2NiPbBr6]
_chemical_formula_sum '[K12 Ni6 Pb6 Br36]'
_cell_volume [2114.4573]
_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  0.1380  1.0
  K  K1  6  0.0000  0.0000  0.3093  1.0
  Ni  Ni2  3  -0.0000  -0.0000  0.5000  1.0
  Ni  Ni3  3  0.0000  0.0000  0.0000  1.0
  Pb  Pb4  6  0.0000  0.0000  0.4146  1.0
  Br  Br5  18  0.0111  0.5056  0.1312  1.0
  Br  Br6  18  0.0190  0.5095  0.7024  1.0
]