data_[Pd6I5]
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 [Pm]
_cell_length_a [9.5213]
_cell_length_b [15.0000]
_cell_length_c [10.4799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.6335]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Pd6I5]
_chemical_formula_sum '[Pd6 I5]'
_cell_volume [1360.5194]
_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  1  0.4004  0.5000  0.2060  1
  Pd  Pd1  1  0.5153  0.5000  0.5110  1
  Pd  Pd2  1  0.7170  0.5000  0.4099  1
  Pd  Pd3  1  0.8271  0.5000  0.7203  1
  Pd  Pd4  1  0.8276  0.5000  0.0068  1
  Pd  Pd5  1  0.9451  0.5000  0.2964  1
  I  I6  1  0.0026  0.5000  0.5784  1
  I  I7  1  0.0814  0.5000  0.9671  1
  I  I8  1  0.2320  0.5000  0.3446  1
  I  I9  1  0.5715  0.5000  0.7686  1
  I  I10  1  0.6418  0.5000  0.1433  1
]