data_[Ru12C40I8O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ru  2.2000  1.3000  0.6610
  C  2.5500  0.7000  0.3000
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pna2_1]
_cell_length_a [24.1816]
_cell_length_b [8.4260]
_cell_length_c [9.3748]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [Ru3C10I2O9]
_chemical_formula_sum '[Ru12 C40 I8 O36]'
_cell_volume [1910.1532]
_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
[
  Ru  Ru0  4  0.0813  0.7121  0.0568  1
  Ru  Ru1  4  0.0950  0.8579  0.3433  1
  Ru  Ru2  4  0.2011  0.7452  0.1249  1
  C  C3  4  0.0014  0.7240  0.0538  1
  C  C4  4  0.0391  0.7092  0.3866  1
  C  C5  4  0.0428  0.0078  0.2781  1
  C  C6  4  0.0858  0.5254  0.1422  1
  C  C7  4  0.0873  0.9587  0.9871  1
  C  C8  4  0.0915  0.6413  0.8616  1
  C  C9  4  0.1060  0.9373  0.5337  1
  C  C10  4  0.2031  0.5349  0.0556  1
  C  C11  4  0.2049  0.8291  0.9385  1
  C  C12  4  0.2216  0.2669  0.6746  1
  I  I13  4  0.1760  0.6282  0.3979  1
  I  I14  4  0.1821  0.0498  0.2411  1
  O  O15  4  0.0040  0.6224  0.4180  1
  O  O16  4  0.0098  0.0991  0.2411  1
  O  O17  4  0.0464  0.2794  0.5493  1
  O  O18  4  0.0866  0.0879  0.9477  1
  O  O19  4  0.0949  0.5942  0.7459  1
  O  O20  4  0.1106  0.9792  0.6507  1
  O  O21  4  0.1750  0.2797  0.6990  1
  O  O22  4  0.2065  0.4065  0.0122  1
  O  O23  4  0.2089  0.8770  0.8227  1
]