data_U60_6_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     1.40462  -0.55933   0.64016   0.00000  Uiso   1.00
O2     O     1.30607  -0.61569   0.58298   0.00000  Uiso   1.00
O3     O     1.40751  -0.59880   0.51909   0.00000  Uiso   1.00
S1     S     1.37831  -0.61914   0.59200   0.00000  Uiso   1.00
O4     O     1.45665  -0.27152   0.63789   0.00000  Uiso   1.00
O5     O     1.32178  -0.33687   0.61933   0.00000  Uiso   1.00
O6     O     1.39547  -0.42325   0.71878   0.00000  Uiso   1.00
O7     O     1.45665  -0.27152   0.37043   0.00000  Uiso   1.00
O8     O     1.32178  -0.33687   0.38900   0.00000  Uiso   1.00
O9     O     1.39547  -0.42325   0.28955   0.00000  Uiso   1.00
O10    O     1.72487  -0.32172   0.50416   0.00000  Uiso   1.00
O11    O     1.73245  -0.50015   0.50416   0.00000  Uiso   1.00
O12    O     1.53924  -0.32172   0.50416   0.00000  Uiso   1.00
O13    O     1.53166  -0.50015   0.50416   0.00000  Uiso   1.00
O14    O     1.41744  -0.28687   0.78110   0.00000  Uiso   1.00
O15    O     1.41744  -0.28687   0.22723   0.00000  Uiso   1.00
O16    O     1.63205  -0.41624   0.57349   0.00000  Uiso   1.00
O17    O     1.63205  -0.41624   0.43484   0.00000  Uiso   1.00
O18    O     1.76730  -0.41548   0.39184   0.00000  Uiso   1.00
O19    O     1.49681  -0.41548   0.61649   0.00000  Uiso   1.00
O20    O     1.52882  -0.35184   0.73980   0.00000  Uiso   1.00
O21    O     1.49681  -0.41548   0.39184   0.00000  Uiso   1.00
O22    O     1.52882  -0.35184   0.26852   0.00000  Uiso   1.00
O23    O     1.76730  -0.41548   0.61649   0.00000  Uiso   1.00
O24    O     1.82753  -0.40639   0.43237   0.00000  Uiso   1.00
O25    O     1.43657  -0.40639   0.57595   0.00000  Uiso   1.00
O26    O     1.31477  -0.30372   0.68563   0.00000  Uiso   1.00
O27    O     1.43657  -0.40639   0.43237   0.00000  Uiso   1.00
O28    O     1.31477  -0.30372   0.32270   0.00000  Uiso   1.00
O29    O     1.82753  -0.40639   0.57595   0.00000  Uiso   1.00
U1     U     1.73093  -0.41188   0.50416   0.00000  Uiso   1.00
U2     U     1.53318  -0.41188   0.50416   0.00000  Uiso   1.00
U3     U     1.42577  -0.34672   0.67786   0.00000  Uiso   1.00
U4     U     1.42577  -0.34672   0.33047   0.00000  Uiso   1.00
H1     H     1.77771  -0.45766   0.36739   0.00000  Uiso   1.00
H2     H     1.84450  -0.36266   0.41547   0.00000  Uiso   1.00
H3     H     1.85395  -0.44700   0.58769   0.00000  Uiso   1.00
H4     H     1.76886  -0.37560   0.64640   0.00000  Uiso   1.00
H5     H     1.27869  -0.33108   0.70631   0.00000  Uiso   1.00
H6     H     1.31220  -0.29877   0.58880   0.00000  Uiso   1.00
H7     H     1.28697  -0.37232   0.38565   0.00000  Uiso   1.00
H8     H     1.30480  -0.25695   0.33654   0.00000  Uiso   1.00
H9     H     1.63226  -0.45695   0.60108   0.00000  Uiso   1.00
H10    H     1.63140  -0.45713   0.40751   0.00000  Uiso   1.00
H11    H     1.53993  -0.39845   0.25746   0.00000  Uiso   1.00
H12    H     1.37185  -0.28856   0.20879   0.00000  Uiso   1.00
H13    H     1.39855  -0.31817   0.81384   0.00000  Uiso   1.00
H14    H     1.50987  -0.31961   0.77222   0.00000  Uiso   1.00
H15    H     1.52452  -0.37240   0.38782   0.00000  Uiso   1.00
H16    H     1.52431  -0.37231   0.61853   0.00000  Uiso   1.00
O30    O     1.41254  -0.67812   0.61775   0.00000  Uiso   1.00
H17    H     1.37888  -0.51789   0.63087   0.00000  Uiso   1.00
H18    H     1.45701  -0.59513   0.52180   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     0.993   .     S
O1     S1      1.623   .     S
O2     S1      1.458   .     S
O3     S1      1.623   .     S
O3     H18     0.994   .     S
S1     O30     1.458   .     S
O5     H6      0.995   .     S
O5     O26     1.489   .     S
O8     H7      0.996   .     S
O8     O28     1.489   .     S
O14    H13     0.982   .     S
O15    H12     0.984   .     S
O16    H9      0.984   .     S
O17    H10     0.984   .     S
O18    O24     1.463   .     S
O18    H1      0.997   .     S
O19    O25     1.463   .     S
O19    H16     1.024   .     S
O20    H14     0.990   .     S
O21    O27     1.463   .     S
O21    H15     1.028   .     S
O22    H11     0.984   .     S
O23    O29     1.463   .     S
O23    H4      0.998   .     S
O24    H2      0.997   .     S
O26    H5      0.996   .     S
O28    H8      0.996   .     S
O29    H3      0.997   .     S
