data_[Ni3Pd1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [8.8739]
_cell_length_b [7.4616]
_cell_length_c [18.4222]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Ni3PdI8]
_chemical_formula_sum '[Ni3 Pd1 I8]'
_cell_volume [1219.8101]
_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
[
  Ni  Ni0  2  0.6131  0.2500  0.5045  1
  Ni  Ni1  1  0.1060  0.0000  0.4953  1
  Pd  Pd2  1  0.1085  0.5000  0.4956  1
  I  I3  2  0.0500  0.2394  0.5860  1
  I  I4  2  0.1662  0.2393  0.4052  1
  I  I5  1  0.5536  0.5000  0.5909  1
  I  I6  1  0.5539  0.0000  0.5910  1
  I  I7  1  0.6680  0.5000  0.4174  1
  I  I8  1  0.6727  0.0000  0.4183  1
]