data_[Pd3I7]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [8.0611]
_cell_length_b [17.9118]
_cell_length_c [10.7160]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1187]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [Pd3I7]
_chemical_formula_sum '[Pd3 I7]'
_cell_volume [1535.3356]
_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
[
  Pd  Pd0  2  0.4043  0.4920  0.8313  1
  Pd  Pd1  1  0.0000  0.4752  0.5000  1
  I  I2  2  0.0995  0.4548  0.7351  1
  I  I3  2  0.2941  0.5162  0.0511  1
  I  I4  2  0.4268  0.4908  0.3624  1
  I  I5  1  0.0000  0.6173  0.5000  1
]