data_[Os12C38S2O38]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Os  2.2000  1.3000  0.6730
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [11.2486]
_cell_length_b [11.5145]
_cell_length_c [13.0672]
_cell_angle_alpha [104.5340]
_cell_angle_beta [91.0969]
_cell_angle_gamma [108.9873]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Os6C19SO19]
_chemical_formula_sum '[Os12 C38 S2 O38]'
_cell_volume [1539.7598]
_cell_formula_units_Z [2]
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
[
  Os  Os0  2  0.0542  0.2098  0.3679  1
  Os  Os1  2  0.1718  0.4322  0.2943  1
  Os  Os2  2  0.1983  0.3627  0.0682  1
  Os  Os3  2  0.2145  0.1988  0.1986  1
  Os  Os4  2  0.3125  0.2201  0.4099  1
  Os  Os5  2  0.3751  0.0560  0.2268  1
  C  C6  2  0.0004  0.9612  0.6258  1
  C  C7  2  0.0020  0.7408  0.4983  1
  C  C8  2  0.0114  0.4413  0.2523  1
  C  C9  2  0.0185  0.2579  0.0530  1
  C  C10  2  0.0620  0.0623  0.1469  1
  C  C11  2  0.1044  0.8091  0.6999  1
  C  C12  2  0.1560  0.4903  0.4423  1
  C  C13  2  0.1688  0.5058  0.0413  1
  C  C14  2  0.2132  0.9256  0.2305  1
  C  C15  2  0.2181  0.2924  0.9217  1
  C  C16  2  0.2607  0.0697  0.4585  1
  C  C17  2  0.2612  0.6003  0.2831  1
  C  C18  2  0.2817  0.3229  0.5396  1
  C  C19  2  0.2836  0.1529  0.0672  1
  C  C20  2  0.3815  0.4553  0.1059  1
  C  C21  2  0.3905  0.9496  0.0932  1
  C  C22  2  0.4733  0.9923  0.3043  1
  C  C23  2  0.4793  0.7920  0.7788  1
  C  C24  2  0.4863  0.2583  0.4568  1
  S  S25  2  0.3685  0.3866  0.3148  1
  O  O26  2  0.0327  0.0232  0.8876  1
  O  O27  2  0.0336  0.7072  0.4151  1
  O  O28  2  0.0433  0.0680  0.6266  1
  O  O29  2  0.0822  0.5457  0.7728  1
  O  O30  2  0.0878  0.8029  0.9595  1
  O  O31  2  0.1211  0.8411  0.2266  1
  O  O32  2  0.1489  0.5422  0.5297  1
  O  O33  2  0.1511  0.5957  0.0293  1
  O  O34  2  0.2051  0.8316  0.7408  1
  O  O35  2  0.2326  0.2554  0.8338  1
  O  O36  2  0.2355  0.9805  0.4915  1
  O  O37  2  0.2744  0.3825  0.6239  1
  O  O38  2  0.3148  0.7044  0.2802  1
  O  O39  2  0.3185  0.1151  0.9854  1
  O  O40  2  0.3935  0.7065  0.7850  1
  O  O41  2  0.3970  0.8788  0.0148  1
  O  O42  2  0.4094  0.7156  0.5087  1
  O  O43  2  0.4662  0.0418  0.6449  1
  O  O44  2  0.4888  0.5124  0.1217  1
]