data_[Ba12P2Pd4I4]
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
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.3083]
_cell_length_b [14.1058]
_cell_length_c [8.8367]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.4580]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P(PdI)2]
_chemical_formula_sum '[Ba12 P2 Pd4 I4]'
_cell_volume [982.3509]
_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  8  0.2348  0.1626  0.7062  1.0
  Ba  Ba1  4  0.2367  0.5000  0.6972  1.0
  P  P2  2  0.0000  0.0000  0.5000  1.0
  Pd  Pd3  4  0.0000  0.3298  0.5000  1.0
  I  I4  4  0.0000  0.1641  0.0000  1.0
]