data_[K1Bi1Pb2Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Bi  2.0200  1.6000  1.0350
  Pb  2.3300  1.8000  1.1225
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.9582]
_cell_length_b [9.2548]
_cell_length_c [7.2775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.8247]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KBi(PbBr4)2]
_chemical_formula_sum '[K1 Bi1 Pb2 Br8]'
_cell_volume [468.6031]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.0000  1.0
  Bi  Bi1  1  0.0000  0.0000  0.0000  1.0
  Pb  Pb2  2  0.5000  0.2517  0.5000  1.0
  Br  Br3  4  0.2428  0.2234  0.1553  1.0
  Br  Br4  2  0.2399  0.0000  0.6730  1.0
  Br  Br5  2  0.2719  0.5000  0.6371  1.0
]