data_0H2O\SC
_audit_creation_date              2021-12-25
_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                    21.6800
_cell_length_b                    21.6800
_cell_length_c                    21.6800
_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
Gd1    Gd    0.50000   0.50000   0.62902   0.01000  Uani   1.00
Gd2    Gd    0.50000   0.50000   0.37098   0.01000  Uani   1.00
Gd3    Gd    0.62902   0.50000   0.50000   0.01000  Uani   1.00
Gd4    Gd    0.37098   0.50000   0.50000   0.01000  Uani   1.00
Gd5    Gd    0.50000   0.62902   0.50000   0.01000  Uani   1.00
Gd6    Gd    0.50000   0.37098   0.50000   0.01000  Uani   1.00
F7     F     0.44060   0.44060   0.55940   0.01100  Uani   1.00
F8     F     0.55940   0.55940   0.55940   0.01100  Uani   1.00
F9     F     0.55940   0.44060   0.44060   0.01100  Uani   1.00
F10    F     0.44060   0.55940   0.44060   0.01100  Uani   1.00
F11    F     0.44060   0.44060   0.44060   0.01100  Uani   1.00
F12    F     0.55940   0.55940   0.44060   0.01100  Uani   1.00
F13    F     0.44060   0.55940   0.55940   0.01100  Uani   1.00
F14    F     0.55940   0.44060   0.55940   0.01100  Uani   1.00
O15    O     0.50000   0.59860   0.67650   0.02900  Uani   1.00
O16    O     0.50000   0.40140   0.67650   0.02900  Uani   1.00
O17    O     0.50000   0.59860   0.32350   0.02900  Uani   1.00
O18    O     0.50000   0.40140   0.32350   0.02900  Uani   1.00
O19    O     0.67650   0.50000   0.59860   0.02900  Uani   1.00
O20    O     0.67650   0.50000   0.40140   0.02900  Uani   1.00
O21    O     0.32350   0.50000   0.59860   0.02900  Uani   1.00
O22    O     0.32350   0.50000   0.40140   0.02900  Uani   1.00
O23    O     0.59860   0.67650   0.50000   0.02900  Uani   1.00
O24    O     0.40140   0.67650   0.50000   0.02900  Uani   1.00
O25    O     0.59860   0.32350   0.50000   0.02900  Uani   1.00
O26    O     0.40140   0.32350   0.50000   0.02900  Uani   1.00
O27    O     0.59860   0.50000   0.32350   0.02900  Uani   1.00
O28    O     0.40140   0.50000   0.32350   0.02900  Uani   1.00
O29    O     0.59860   0.50000   0.67650   0.02900  Uani   1.00
O30    O     0.40140   0.50000   0.67650   0.02900  Uani   1.00
O31    O     0.50000   0.67650   0.40140   0.02900  Uani   1.00
O32    O     0.50000   0.67650   0.59860   0.02900  Uani   1.00
O33    O     0.50000   0.32350   0.40140   0.02900  Uani   1.00
O34    O     0.50000   0.32350   0.59860   0.02900  Uani   1.00
O35    O     0.67650   0.59860   0.50000   0.02900  Uani   1.00
O36    O     0.67650   0.40140   0.50000   0.02900  Uani   1.00
O37    O     0.32350   0.59860   0.50000   0.02900  Uani   1.00
O38    O     0.32350   0.40140   0.50000   0.02900  Uani   1.00
C39    C     0.50000   0.65490   0.65490   0.05967  Uani   1.00
C40    C     0.50000   0.34510   0.65490   0.05967  Uani   1.00
C41    C     0.50000   0.65490   0.34510   0.05967  Uani   1.00
C42    C     0.50000   0.34510   0.34510   0.05967  Uani   1.00
C43    C     0.65490   0.50000   0.65490   0.05967  Uani   1.00
C44    C     0.65490   0.50000   0.34510   0.05967  Uani   1.00
C45    C     0.34510   0.50000   0.65490   0.05967  Uani   1.00
C46    C     0.34510   0.50000   0.34510   0.05967  Uani   1.00
C47    C     0.65490   0.65490   0.50000   0.05967  Uani   1.00
C48    C     0.34510   0.65490   0.50000   0.05967  Uani   1.00
C49    C     0.34510   0.34510   0.50000   0.05967  Uani   1.00
C50    C     0.66113   0.33387   0.50742   0.00000  Uiso   1.00
H51    H     0.50000   0.69576   0.68800   0.00000  Uiso   1.00
H52    H     0.50000   0.30424   0.68800   0.00000  Uiso   1.00
H53    H     0.50000   0.69576   0.31200   0.00000  Uiso   1.00
H54    H     0.50000   0.30424   0.31200   0.00000  Uiso   1.00
H55    H     0.68800   0.50000   0.69576   0.00000  Uiso   1.00
H56    H     0.68800   0.50000   0.30424   0.00000  Uiso   1.00
H57    H     0.31200   0.50000   0.69576   0.00000  Uiso   1.00
H58    H     0.31200   0.50000   0.30424   0.00000  Uiso   1.00
H59    H     0.69576   0.68800   0.50000   0.00000  Uiso   1.00
H60    H     0.30424   0.68800   0.50000   0.00000  Uiso   1.00
H61    H     0.30424   0.31200   0.50000   0.00000  Uiso   1.00
H62    H     0.69929   0.29921   0.51778   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
Gd1    F7      2.365   .     S
Gd1    F8      2.365   .     S
Gd1    F13     2.365   .     S
Gd1    F14     2.365   .     S
Gd1    O15     2.373   .     S
Gd1    O16     2.373   .     S
Gd1    O29     2.373   .     S
Gd1    O30     2.373   .     S
Gd2    F9      2.365   .     S
Gd2    F10     2.365   .     S
Gd2    F11     2.365   .     S
Gd2    F12     2.365   .     S
Gd2    O17     2.373   .     S
Gd2    O18     2.373   .     S
Gd2    O27     2.373   .     S
Gd2    O28     2.373   .     S
Gd3    F8      2.365   .     S
Gd3    F9      2.365   .     S
Gd3    F12     2.365   .     S
Gd3    F14     2.365   .     S
Gd3    O19     2.373   .     S
Gd3    O20     2.373   .     S
Gd3    O35     2.373   .     S
Gd3    O36     2.373   .     S
Gd4    F7      2.365   .     S
Gd4    F10     2.365   .     S
Gd4    F11     2.365   .     S
Gd4    F13     2.365   .     S
Gd4    O21     2.373   .     S
Gd4    O22     2.373   .     S
Gd4    O37     2.373   .     S
Gd4    O38     2.373   .     S
Gd5    F8      2.365   .     S
Gd5    F10     2.365   .     S
Gd5    F12     2.365   .     S
Gd5    F13     2.365   .     S
Gd5    O23     2.373   .     S
Gd5    O24     2.373   .     S
Gd5    O31     2.373   .     S
Gd5    O32     2.373   .     S
Gd6    F7      2.365   .     S
Gd6    F9      2.365   .     S
Gd6    F11     2.365   .     S
Gd6    F14     2.365   .     S
Gd6    O25     2.373   .     S
Gd6    O26     2.373   .     S
Gd6    O33     2.373   .     S
Gd6    O34     2.373   .     S
O15    C39     1.307   .     D
O16    C40     1.307   .     D
O17    C41     1.307   .     D
O18    C42     1.307   .     D
O19    C43     1.307   .     D
O20    C44     1.307   .     D
O21    C45     1.307   .     D
O22    C46     1.307   .     D
O23    C47     1.307   .     D
O24    C48     1.307   .     D
O25    C50     1.384   .     S
O26    C49     1.307   .     D
O27    C44     1.307   .     S
O28    C46     1.307   .     S
O29    C43     1.307   .     S
O30    C45     1.307   .     S
O31    C41     1.307   .     S
O32    C39     1.307   .     S
O33    C42     1.307   .     S
O34    C40     1.307   .     S
O35    C47     1.307   .     S
O36    C50     1.510   .     D
O37    C48     1.307   .     S
O38    C49     1.307   .     S
C39    H51     1.140   .     S
C40    H52     1.140   .     S
C41    H53     1.140   .     S
C42    H54     1.140   .     S
C43    H55     1.140   .     S
C44    H56     1.140   .     S
C45    H57     1.140   .     S
C46    H58     1.140   .     S
C47    H59     1.140   .     S
C48    H60     1.140   .     S
C49    H61     1.140   .     S
C50    H62     1.140   .     S
