data_[K1Ca2Pb1Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  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 [6.8029]
_cell_length_b [9.0439]
_cell_length_c [7.0789]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.0383]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [KCa2PbBr8]
_chemical_formula_sum '[K1 Ca2 Pb1 Br8]'
_cell_volume [435.4553]
_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
  Ca  Ca1  2  0.5000  0.2517  0.5000  1.0
  Pb  Pb2  1  0.0000  0.0000  0.0000  1.0
  Br  Br3  4  0.2563  0.2277  0.1572  1.0
  Br  Br4  2  0.2580  0.0000  0.6516  1.0
  Br  Br5  2  0.2823  0.5000  0.6445  1.0
]