data_[Ba20P20I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  P  2.1900  1.0000  0.5500
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [43.1234]
_cell_length_b [4.5976]
_cell_length_c [9.5530]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.3631]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba5P5I3]
_chemical_formula_sum '[Ba20 P20 I12]'
_cell_volume [1892.3965]
_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  4  0.0417  0.0000  0.3507  1
  Ba  Ba1  4  0.0597  0.0000  0.7932  1
  Ba  Ba2  4  0.1386  0.5000  0.5866  1
  Ba  Ba3  4  0.1580  0.5000  0.0475  1
  Ba  Ba4  4  0.2399  0.5000  0.7781  1
  P  P5  4  0.0142  0.5000  0.6046  1
  P  P6  4  0.0634  0.5000  0.5598  1
  P  P7  4  0.1305  0.0000  0.8265  1
  P  P8  4  0.1798  0.0000  0.7822  1
  P  P9  4  0.2091  0.0000  0.9725  1
  I  I10  4  0.0511  0.5000  0.0681  1
  I  I11  4  0.1249  0.0000  0.2996  1
  I  I12  4  0.2101  0.5000  0.3956  1
]