data_[Ba6Pd2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [4.4324]
_cell_length_b [11.3612]
_cell_length_c [9.3143]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Ba3PdI]
_chemical_formula_sum '[Ba6 Pd2 I2]'
_cell_volume [469.0364]
_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  4  0.0000  0.1685  0.8337  1.0
  Ba  Ba1  2  0.0000  0.0000  0.2529  1.0
  Pd  Pd2  2  0.0000  0.5000  0.9894  1.0
  I  I3  2  0.0000  0.5000  0.4309  1.0
]