data_[Sc4Pd2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [15.2208]
_cell_length_b [8.4775]
_cell_length_c [9.3478]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0982]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc2PdI8]
_chemical_formula_sum '[Sc4 Pd2 I16]'
_cell_volume [1164.5448]
_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
[
  Sc  Sc0  4  0.2159  0.0000  0.3115  1
  Pd  Pd1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.1089  0.2308  0.1362  1
  I  I3  4  0.1137  0.5000  0.7122  1
  I  I4  4  0.1986  0.0000  0.5920  1
]