data_[Hg3Pd1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [7.9543]
_cell_length_b [8.0833]
_cell_length_c [22.3064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Hg3PdI8]
_chemical_formula_sum '[Hg3 Pd1 I8]'
_cell_volume [1434.2298]
_cell_formula_units_Z [1]
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
[
  Hg  Hg0  2  0.4427  0.2800  0.5861  1
  Hg  Hg1  1  0.0614  0.0000  0.3892  1
  Pd  Pd2  1  0.1989  0.5000  0.4414  1
  I  I3  2  0.1325  0.2643  0.5207  1
  I  I4  2  0.2706  0.2763  0.3590  1
  I  I5  1  0.3754  0.5000  0.6865  1
  I  I6  1  0.6152  0.0000  0.6294  1
  I  I7  1  0.6501  0.5000  0.5156  1
  I  I8  1  0.7288  0.0000  0.4064  1
]