data_[Ba2In2Pb22]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5723]
_cell_length_b [16.1556]
_cell_length_c [8.8273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.5381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaInPb11]
_chemical_formula_sum '[Ba2 In2 Pb22]'
_cell_volume [871.8344]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1
  In  In1  2  0.0000  0.5000  0.5000  1
  Pb  Pb2  8  0.1027  0.3929  0.2176  1
  Pb  Pb3  8  0.1843  0.8242  0.3562  1
  Pb  Pb4  4  0.2500  0.2500  0.0000  1
  Pb  Pb5  2  0.0000  0.0000  0.5000  1
]