data_U60_5_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     1.41400  -0.63511   0.65720   0.00000  Uiso   1.00
O2     O     1.30242  -0.68414   0.62400   0.00000  Uiso   1.00
O3     O     1.37730  -0.64843   0.53571   0.00000  Uiso   1.00
S1     S     1.37385  -0.68408   0.60842   0.00000  Uiso   1.00
O4     O     1.42367  -0.36584   0.60522   0.00000  Uiso   1.00
O5     O     1.28881  -0.43119   0.58666   0.00000  Uiso   1.00
O6     O     1.36249  -0.51756   0.68610   0.00000  Uiso   1.00
O7     O     1.42367  -0.36584   0.33776   0.00000  Uiso   1.00
O8     O     1.28881  -0.43119   0.35632   0.00000  Uiso   1.00
O9     O     1.36249  -0.51756   0.25688   0.00000  Uiso   1.00
O10    O     1.69189  -0.41603   0.47149   0.00000  Uiso   1.00
O11    O     1.69947  -0.59447   0.47149   0.00000  Uiso   1.00
O12    O     1.50626  -0.41603   0.47149   0.00000  Uiso   1.00
O13    O     1.49868  -0.59447   0.47149   0.00000  Uiso   1.00
O14    O     1.38446  -0.38118   0.74842   0.00000  Uiso   1.00
O15    O     1.38446  -0.38118   0.19456   0.00000  Uiso   1.00
O16    O     1.59908  -0.51055   0.54082   0.00000  Uiso   1.00
O17    O     1.59908  -0.51055   0.40216   0.00000  Uiso   1.00
O18    O     1.73432  -0.50980   0.35916   0.00000  Uiso   1.00
O19    O     1.46383  -0.50980   0.58382   0.00000  Uiso   1.00
O20    O     1.49584  -0.44615   0.70713   0.00000  Uiso   1.00
O21    O     1.46383  -0.50980   0.35916   0.00000  Uiso   1.00
O22    O     1.49584  -0.44615   0.23585   0.00000  Uiso   1.00
O23    O     1.73432  -0.50980   0.58382   0.00000  Uiso   1.00
O24    O     1.79456  -0.50070   0.39970   0.00000  Uiso   1.00
O25    O     1.40360  -0.50070   0.54328   0.00000  Uiso   1.00
O26    O     1.28180  -0.39804   0.65295   0.00000  Uiso   1.00
O27    O     1.40360  -0.50070   0.39970   0.00000  Uiso   1.00
O28    O     1.28180  -0.39804   0.29002   0.00000  Uiso   1.00
O29    O     1.79456  -0.50070   0.54328   0.00000  Uiso   1.00
U1     U     1.69795  -0.50620   0.47149   0.00000  Uiso   1.00
U2     U     1.50020  -0.50620   0.47149   0.00000  Uiso   1.00
U3     U     1.39280  -0.44104   0.64519   0.00000  Uiso   1.00
U4     U     1.39280  -0.44104   0.29779   0.00000  Uiso   1.00
H1     H     1.74468  -0.55201   0.33492   0.00000  Uiso   1.00
H2     H     1.81163  -0.45721   0.38257   0.00000  Uiso   1.00
H3     H     1.82097  -0.54113   0.55536   0.00000  Uiso   1.00
H4     H     1.73560  -0.46961   0.61317   0.00000  Uiso   1.00
H5     H     1.24570  -0.42536   0.67362   0.00000  Uiso   1.00
H6     H     1.27970  -0.39301   0.55614   0.00000  Uiso   1.00
H7     H     1.25438  -0.46689   0.35269   0.00000  Uiso   1.00
H8     H     1.27149  -0.35142   0.30399   0.00000  Uiso   1.00
H9     H     1.59929  -0.55230   0.56670   0.00000  Uiso   1.00
H10    H     1.59881  -0.55240   0.37645   0.00000  Uiso   1.00
H11    H     1.50796  -0.49299   0.22736   0.00000  Uiso   1.00
H12    H     1.33781  -0.37196   0.18215   0.00000  Uiso   1.00
H13    H     1.36532  -0.41179   0.78166   0.00000  Uiso   1.00
H14    H     1.47500  -0.41485   0.73926   0.00000  Uiso   1.00
H15    H     1.49172  -0.46680   0.35612   0.00000  Uiso   1.00
H16    H     1.49179  -0.46692   0.58498   0.00000  Uiso   1.00
O30    O     1.41261  -0.74608   0.60757   0.00000  Uiso   1.00
H17    H     1.38807  -0.59104   0.66628   0.00000  Uiso   1.00
H18    H     1.42483  -0.64098   0.52172   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
O1     S1      1.599   .     S
O1     H17     1.039   .     S
O2     S1      1.462   .     S
O3     H18     1.002   .     S
O3     S1      1.621   .     S
S1     O30     1.462   .     S
O5     H6      0.994   .     S
O5     O26     1.489   .     S
O8     H7      0.994   .     S
O8     O28     1.489   .     S
O14    H13     0.982   .     S
O15    H12     0.983   .     S
O16    H9      0.982   .     S
O17    H10     0.982   .     S
O18    O24     1.463   .     S
O18    H1      0.995   .     S
O19    O25     1.463   .     S
O19    H16     1.024   .     S
O20    H14     0.989   .     S
O21    O27     1.463   .     S
O21    H15     1.027   .     S
O22    H11     0.982   .     S
O23    O29     1.463   .     S
O23    H4      0.996   .     S
O24    H2      0.995   .     S
O26    H5      0.995   .     S
O28    H8      0.995   .     S
O29    H3      0.996   .     S
