data_[Pr4Pd4I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [7.7063]
_cell_length_b [4.4490]
_cell_length_c [12.0767]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.4673]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrPdI]
_chemical_formula_sum '[Pr4 Pd4 I4]'
_cell_volume [413.9207]
_cell_formula_units_Z [4]
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
[
  Pr  Pr0  4  0.0064  0.0000  0.6585  1
  Pd  Pd1  4  0.1655  0.5000  0.4720  1
  I  I2  4  0.1802  0.5000  0.8333  1
]