data_[Ba8In12Pb20]
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/c]
_cell_length_a [16.4829]
_cell_length_b [13.3444]
_cell_length_c [7.1150]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.7508]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba2In3Pb5]
_chemical_formula_sum '[Ba8 In12 Pb20]'
_cell_volume [1432.4415]
_cell_formula_units_Z [4]
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  8  0.1265  0.2505  0.6282  1.0
  In  In1  8  0.1236  0.3656  0.1227  1.0
  In  In2  4  0.0000  0.0041  0.7500  1.0
  Pb  Pb3  8  0.1176  0.1394  0.1181  1.0
  Pb  Pb4  8  0.2486  0.4965  0.4971  1.0
  Pb  Pb5  4  0.0000  0.4962  0.7500  1.0
]