


data_P6122

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_REAL     #<< capitals to test case insensitivity
_atom_type_scat_dispersion_imag
_atom_type_scat_source
  S  0  6  .319  .557  Int_Tab_Vol_III_p202_Tab._3.3.1a
  O  0  6  .047  .032  Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
  C  0  20  .017  .009  Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.
  RU  0  1  -.105   3.296  Cromer,D.T._&_Mann,J.B._1968_AC_A24,321.


loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_type_symbol
  s  .20200  .79800  .91667  .030(3)  Uij  ?  ?  s
  o  .49800  .49800  .66667  .02520  Uiso  ?  ?  o
  c1  .48800  .09600  .03800  .03170  Uiso  ?  ?  c

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
  s  .035(4)  .025(3)  .025(3)  .013(1)  .00000  .00000  s




