data_global
_audit_creation_date              2008-03-18
_publ_author_name                 'Max Avdeev'
_publ_contact_author_email        max@ansto.gov.au
_symmetry_space_group_name_H-M    'P-1'
_symmetry_Int_Tables_number       2
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  -x,-y,-z
_cell_length_a                    8.2192
_cell_length_b                    10.4334
_cell_length_c                    6.2476
_cell_angle_alpha                 105.9689
_cell_angle_beta                  107.5412
_cell_angle_gamma                 94.9433
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
C1     C     0.64952   1.38759   2.61223   0.02022  Uani   1.00
C2     C     0.62846   1.25620   2.41435   0.01813  Uani   1.00
H3     H     0.72326   1.21532   2.46123   0.01400  Uiso   1.00
H4     H     0.48644   1.09351   2.36074   0.01300  Uiso   1.00
O5     O     0.79707   1.45570   2.70522   0.03188  Uani   1.00
O6     O     0.51930   1.41374   2.66913   0.02768  Uani   1.00
O7     O     0.47231   1.16817   2.37248   0.02096  Uani   1.00
C8     C     0.65648   1.15938   2.01342   0.02022  Uani   1.00
C9     C     0.63423   1.28499   2.19006   0.01813  Uani   1.00
H10    H     0.73198   1.35157   2.23763   0.01400  Uiso   1.00
H11    H     0.50080   1.41090   2.10854   0.01300  Uiso   1.00
O12    O     0.80097   1.12834   2.06744   0.03186  Uani   1.00
O13    O     0.53065   1.10094   1.82725   0.02768  Uani   1.00
O14    O     0.48329   1.33202   2.08128   0.02096  Uani   1.00
H15    H     1.74295   0.86382   1.98396   0.03600  Uiso   1.00
H16    H     1.89130   0.93512   2.13951   0.03600  Uiso   1.00
O17    O     1.80846   0.87680   2.12170   0.03087  Uani   1.00
H18    H     2.16541   0.43361   2.95219   0.03600  Uiso   1.00
H19    H     2.09757   0.43275   2.73313   0.03600  Uiso   1.00
O20    O     2.17046   0.40050   2.81756   0.03087  Uani   1.00
H21    H     1.83536   1.06014   2.54372   0.03600  Uiso   1.00
H22    H     1.80729   1.04011   2.72866   0.03600  Uiso   1.00
O23    O     1.79773   0.99975   2.58932   0.03087  Uani   1.00
H24    H     1.96376   0.72120   2.72267   0.03600  Uiso   1.00
H25    H     1.81759   0.69613   2.76030   0.03600  Uiso   1.00
O26    O     1.85848   0.72296   2.67019   0.03087  Uani   1.00
Ca27   Ca    0.30625   0.22837   1.65817   0.01483  Uiso   1.00
