data_[Pt4I9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pt  2.2800  1.3500  0.8050
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.4720]
_cell_length_b [11.3163]
_cell_length_c [19.8264]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [98.8778]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pt4I9]
_chemical_formula_sum '[Pt4 I9]'
_cell_volume [1656.3462]
_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
[
  Pt  Pt0  1  0.0086  0.4995  0.5237  1
  Pt  Pt1  1  0.4998  0.9736  0.5008  1
  Pt  Pt2  1  0.5106  0.5050  0.5232  1
  Pt  Pt3  1  0.9988  0.9898  0.4880  1
  I  I4  1  0.2327  0.8755  0.4245  1
  I  I5  1  0.2566  0.4916  0.4312  1
  I  I6  1  0.2794  0.5999  0.5987  1
  I  I7  1  0.2949  0.1362  0.5262  1
  I  I8  1  0.7152  0.8181  0.4722  1
  I  I9  1  0.7347  0.4008  0.4500  1
  I  I10  1  0.7611  0.5085  0.6165  1
  I  I11  1  0.7751  0.0775  0.5720  1
  I  I12  1  0.9326  0.1239  0.3730  1
]