data_U60_6_UO2_4_SO4
_audit_creation_date              2022-09-12
_audit_creation_method            'Materials Studio'
_symmetry_space_group_name_H-M    'P1'
_symmetry_Int_Tables_number       1
_symmetry_cell_setting            triclinic
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
_cell_length_a                    20.0000
_cell_length_b                    20.0000
_cell_length_c                    20.0000
_cell_angle_alpha                 90.0000
_cell_angle_beta                  90.0000
_cell_angle_gamma                 90.0000
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
O1     O    -0.60198   0.82061   0.63481   0.00000  Uiso   1.00
O2     O    -0.73685   0.75526   0.61625   0.00000  Uiso   1.00
O3     O    -0.66317   0.66889   0.71570   0.00000  Uiso   1.00
O4     O    -0.60198   0.82061   0.36735   0.00000  Uiso   1.00
O5     O    -0.73685   0.75526   0.38592   0.00000  Uiso   1.00
O6     O    -0.66317   0.66889   0.28647   0.00000  Uiso   1.00
O7     O    -0.33377   0.77041   0.50108   0.00000  Uiso   1.00
O8     O    -0.32619   0.59198   0.50108   0.00000  Uiso   1.00
O9     O    -0.51940   0.77041   0.50108   0.00000  Uiso   1.00
O10    O    -0.52697   0.59198   0.50108   0.00000  Uiso   1.00
O11    O    -0.64119   0.80527   0.77802   0.00000  Uiso   1.00
O12    O    -0.64119   0.80527   0.22415   0.00000  Uiso   1.00
O13    O    -0.42658   0.67589   0.57041   0.00000  Uiso   1.00
O14    O    -0.42658   0.67589   0.43176   0.00000  Uiso   1.00
O15    O    -0.29134   0.67665   0.38876   0.00000  Uiso   1.00
O16    O    -0.56183   0.67665   0.61341   0.00000  Uiso   1.00
O17    O    -0.52982   0.74030   0.73672   0.00000  Uiso   1.00
O18    O    -0.56183   0.67665   0.38876   0.00000  Uiso   1.00
O19    O    -0.52982   0.74030   0.26545   0.00000  Uiso   1.00
O20    O    -0.29134   0.67665   0.61341   0.00000  Uiso   1.00
O21    O    -0.23110   0.68574   0.42929   0.00000  Uiso   1.00
O22    O    -0.62206   0.68574   0.57287   0.00000  Uiso   1.00
O23    O    -0.74386   0.78841   0.68255   0.00000  Uiso   1.00
O24    O    -0.62206   0.68574   0.42929   0.00000  Uiso   1.00
O25    O    -0.74386   0.78841   0.31962   0.00000  Uiso   1.00
O26    O    -0.23110   0.68574   0.57287   0.00000  Uiso   1.00
U27    U    -0.32770   0.68025   0.50108   0.00000  Uiso   1.00
U28    U    -0.52546   0.68025   0.50108   0.00000  Uiso   1.00
U29    U    -0.63286   0.74541   0.67478   0.00000  Uiso   1.00
U30    U    -0.63286   0.74541   0.32739   0.00000  Uiso   1.00
H31    H    -0.28093   0.63461   0.36414   0.00000  Uiso   1.00
H32    H    -0.21368   0.72893   0.41174   0.00000  Uiso   1.00
H33    H    -0.20485   0.64513   0.58468   0.00000  Uiso   1.00
H34    H    -0.28987   0.71670   0.64300   0.00000  Uiso   1.00
H35    H    -0.78003   0.76115   0.70306   0.00000  Uiso   1.00
H36    H    -0.74589   0.79373   0.58603   0.00000  Uiso   1.00
H37    H    -0.77195   0.72012   0.38274   0.00000  Uiso   1.00
H38    H    -0.75409   0.83507   0.33348   0.00000  Uiso   1.00
H39    H    -0.42629   0.63449   0.59679   0.00000  Uiso   1.00
H40    H    -0.42684   0.63434   0.40552   0.00000  Uiso   1.00
H41    H    -0.54871   0.77441   0.23510   0.00000  Uiso   1.00
H42    H    -0.64575   0.85320   0.23332   0.00000  Uiso   1.00
H43    H    -0.59370   0.79660   0.78802   0.00000  Uiso   1.00
H44    H    -0.49508   0.76390   0.71122   0.00000  Uiso   1.00
H45    H    -0.53406   0.71966   0.38713   0.00000  Uiso   1.00
H46    H    -0.56500   0.63019   0.63138   0.00000  Uiso   1.00
O47    O    -0.63587   0.51452   0.31576   0.00000  Uiso   1.00
O48    O    -0.63893   0.23272   0.32864   0.00000  Uiso   1.00
O49    O    -0.60691   0.36405   0.33131   0.00000  Uiso   1.00
O50    O    -0.74454   0.18512   0.28188   0.00000  Uiso   1.00
O51    O    -0.61586   0.46982   0.46492   0.00000  Uiso   1.00
O52    O    -0.68895   0.12976   0.37765   0.00000  Uiso   1.00
U53    U    -0.66750   0.43562   0.37834   0.00000  Uiso   1.00
S54    S    -0.70406   0.19577   0.34455   0.00000  Uiso   1.00
H55    H    -0.58873   0.51014   0.47379   0.00000  Uiso   1.00
H56    H    -0.63956   0.56396   0.31722   0.00000  Uiso   1.00
H57    H    -0.62126   0.31499   0.33140   0.00000  Uiso   1.00
O58    O    -0.71571   0.35974   0.42702   0.00000  Uiso   1.00
H59    H    -0.72310   0.30854   0.41265   0.00000  Uiso   1.00
O60    O    -0.74474   0.23986   0.39408   0.00000  Uiso   1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
O2     O23     1.489   .     S
O2     H36     0.995   .     S
O5     H37     0.995   .     S
O5     O25     1.489   .     S
O11    H43     0.986   .     S
O12    H42     0.980   .     S
O13    H39     0.982   .     S
O14    H40     0.983   .     S
O15    O21     1.463   .     S
O15    H31     0.996   .     S
O16    O22     1.463   .     S
O16    H46     0.998   .     S
O17    H44     0.983   .     S
O18    O24     1.463   .     S
O18    H45     1.024   .     S
O19    H41     0.988   .     S
O20    O26     1.463   .     S
O20    H34     0.996   .     S
O21    H32     0.995   .     S
O23    H35     0.994   .     S
O25    H38     0.995   .     S
O26    H33     0.996   .     S
O47    H56     0.992   .     S
O48    S54     1.531   .     S
O49    H57     1.022   .     S
O50    S54     1.507   .     S
O51    H55     0.988   .     S
O52    S54     1.507   .     S
S54    O60     1.556   .     S
O58    H59     1.074   .     S
