data_U60_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     1.71170  -0.86287  -0.48095   0.00000  Uiso   1.00
O2     O     1.73942  -0.74085  -0.49953   0.00000  Uiso   1.00
O3     O     1.67455  -0.79866  -0.58446   0.00000  Uiso   1.00
S1     S     1.68567  -0.78972  -0.50450   0.00000  Uiso   1.00
O4     O     1.48248  -0.36110  -0.31937   0.00000  Uiso   1.00
O5     O     1.34762  -0.42645  -0.33793   0.00000  Uiso   1.00
O6     O     1.42130  -0.51282  -0.23849   0.00000  Uiso   1.00
O7     O     1.48248  -0.36110  -0.58683   0.00000  Uiso   1.00
O8     O     1.34762  -0.42645  -0.56827   0.00000  Uiso   1.00
O9     O     1.42130  -0.51282  -0.66771   0.00000  Uiso   1.00
O10    O     1.75070  -0.41129  -0.45310   0.00000  Uiso   1.00
O11    O     1.75828  -0.58973  -0.45310   0.00000  Uiso   1.00
O12    O     1.58036  -0.39657  -0.45317   0.00000  Uiso   1.00
O13    O     1.55393  -0.60870  -0.45356   0.00000  Uiso   1.00
O14    O     1.44327  -0.37644  -0.17617   0.00000  Uiso   1.00
O15    O     1.44327  -0.37644  -0.73003   0.00000  Uiso   1.00
O16    O     1.65789  -0.50581  -0.38377   0.00000  Uiso   1.00
O17    O     1.65789  -0.50581  -0.52243   0.00000  Uiso   1.00
O18    O     1.79313  -0.50505  -0.56542   0.00000  Uiso   1.00
O19    O     1.52264  -0.50505  -0.34077   0.00000  Uiso   1.00
O20    O     1.55465  -0.44141  -0.21746   0.00000  Uiso   1.00
O21    O     1.52264  -0.50505  -0.56542   0.00000  Uiso   1.00
O22    O     1.55465  -0.44141  -0.68874   0.00000  Uiso   1.00
O23    O     1.79313  -0.50505  -0.34077   0.00000  Uiso   1.00
O24    O     1.85337  -0.49596  -0.52489   0.00000  Uiso   1.00
O25    O     1.46240  -0.49596  -0.38131   0.00000  Uiso   1.00
O26    O     1.34061  -0.39330  -0.27163   0.00000  Uiso   1.00
O27    O     1.46240  -0.49596  -0.52489   0.00000  Uiso   1.00
O28    O     1.34061  -0.39330  -0.63456   0.00000  Uiso   1.00
O29    O     1.85337  -0.49596  -0.38131   0.00000  Uiso   1.00
U1     U     1.75676  -0.50146  -0.45310   0.00000  Uiso   1.00
U2     U     1.55901  -0.50146  -0.45310   0.00000  Uiso   1.00
U3     U     1.45161  -0.43630  -0.27940   0.00000  Uiso   1.00
U4     U     1.45161  -0.43630  -0.62680   0.00000  Uiso   1.00
H1     H     1.80297  -0.54779  -0.58884   0.00000  Uiso   1.00
H2     H     1.87028  -0.45239  -0.54181   0.00000  Uiso   1.00
H3     H     1.87957  -0.53657  -0.36964   0.00000  Uiso   1.00
H4     H     1.79423  -0.46471  -0.31175   0.00000  Uiso   1.00
H5     H     1.30531  -0.42126  -0.25065   0.00000  Uiso   1.00
H6     H     1.33874  -0.38820  -0.36829   0.00000  Uiso   1.00
H7     H     1.31346  -0.46229  -0.57200   0.00000  Uiso   1.00
H8     H     1.33165  -0.34642  -0.62075   0.00000  Uiso   1.00
H9     H     1.65445  -0.53998  -0.34881   0.00000  Uiso   1.00
H10    H     1.65468  -0.54649  -0.54965   0.00000  Uiso   1.00
H11    H     1.58666  -0.46136  -0.65727   0.00000  Uiso   1.00
H12    H     1.40005  -0.38651  -0.75105   0.00000  Uiso   1.00
H13    H     1.41987  -0.40708  -0.14586   0.00000  Uiso   1.00
H14    H     1.53281  -0.41456  -0.18222   0.00000  Uiso   1.00
H15    H     1.51820  -0.63187  -0.47825   0.00000  Uiso   1.00
H16    H     1.62886  -0.38776  -0.44913   0.00000  Uiso   1.00
O30    O     1.62146  -0.78240  -0.47081   0.00000  Uiso   1.00
H17    H     1.75870  -0.86891  -0.49592   0.00000  Uiso   1.00
H18    H     1.63496  -0.82781  -0.59140   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     H17     0.994   .     S
O1     S1      1.623   .     S
O2     S1      1.456   .     S
O3     H18     0.993   .     S
O3     S1      1.624   .     S
S1     O30     1.457   .     S
O5     H6      0.993   .     S
O5     O26     1.489   .     S
O8     H7      0.993   .     S
O8     O28     1.489   .     S
O12    H16     0.989   .     S
O13    H15     0.984   .     S
O14    H13     0.981   .     S
O15    H12     0.982   .     S
O16    H9      0.980   .     S
O17    H10     0.981   .     S
O18    O24     1.463   .     S
O18    H1      0.994   .     S
O19    O25     1.463   .     S
O20    H14     0.988   .     S
O21    O27     1.463   .     S
O22    H11     0.982   .     S
O23    O29     1.463   .     S
O23    H4      0.994   .     S
O24    H2      0.994   .     S
O26    H5      0.994   .     S
O28    H8      0.994   .     S
O29    H3      0.994   .     S
