data_C:/Work/SAMLAIdsp/ReOptimization/6-4-3/0.330000-0.450000-1.000000/CifFiles/0.768801.cif
_audit_creation_date              Tue Aug 31 23:50:51 2021

_audit_creation_method            'SAMLAI'
_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               2.09241844145
_cell_length_b               3.23930558975
_cell_length_c               3.46410161514
_cell_angle_alpha            117.87560502
_cell_angle_beta             107.578644181
_cell_angle_gamma            90
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_Uiso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
A1   H  0.0403320407772  0.266954913199  0.0636983070615   0   Uiso   1
A2   H  0.333004029207  0.439786397565  0.176248806781   0   Uiso   1
A3   H  0.321410984972  0.20212373985  0.171334436603   0   Uiso   1
A4   Sc  0.385032726349  0.12034668725  0.770481855163   0   Uiso   1
A5   Na  0.178273170352  0.179731579898  0.356962743168   0   Uiso   1
A6   Sc  0.792742828827  0.528056789727  0.585902060118   0   Uiso   1
A7   Na  0.178273170352  0.647442682607  0.356962743168   0   Uiso   1
A8   Sc  0.588887777588  0.824201738489  0.17819195764   0   Uiso   1
A9   H  0.865882486364  0.43772590318  0.174466167796   0   Uiso   1
A10   Na  0.999502384824  0.000960794370074  0.999421172113   0   Uiso   1
A11   Na  0.999502384824  0.46867189708  0.999421172113   0   Uiso   1
A12   H  0.855848140739  0.205981420434  0.171024419612   0   Uiso   1
A13   H  0.137443514398  0.381448563778  0.292685608219   0   Uiso   1
