data_[K2Fe4Pb2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Fe  1.8300  1.4000  0.8525
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5205]
_cell_length_b [7.9486]
_cell_length_c [10.0250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KFe2PbBr8]
_chemical_formula_sum '[K2 Fe4 Pb2 Br16]'
_cell_volume [915.6117]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  4  0.1198  0.5000  0.7709  1.0
  Pb  Pb2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.0073  0.2575  0.2295  1.0
  Br  Br4  4  0.2139  0.5000  0.5715  1.0
  Br  Br5  4  0.2350  0.5000  0.9803  1.0
]