data_[Ba12Pd4S2I4]
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
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2486]
_cell_length_b [13.9814]
_cell_length_c [8.8648]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8634]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Pd2SI2]
_chemical_formula_sum '[Ba12 Pd4 S2 I4]'
_cell_volume [973.0597]
_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  0.2367  0.1645  0.7059  1
  Ba  Ba1  4  0.2316  0.5000  0.6989  1
  Pd  Pd2  4  0.0000  0.3296  0.5000  1
  S  S3  2  0.0000  0.0000  0.5000  1
  I  I4  4  0.0000  0.1642  0.0000  1
]