data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.500000-0.660000-1.000000/CifFiles/0.758050.cif
_audit_creation_date              Thu Sep  2 02:24:15 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
_cell_length_b               2.73218576707
_cell_length_c               3.11218233741
_cell_angle_alpha            90
_cell_angle_beta             90
_cell_angle_gamma            92.3657168183
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   Sc  0.517791896482  0.214279974578  0.697239357952   0   Uiso   1
A2   Sc  0.0335041630335  0.492918966804  0.197239357952   0   Uiso   1
A3   H  0.00526137548914  0.992065583683  0.999008053245   0   Uiso   1
A4   Na  0.514897096297  0.00262038598449  0.197239357952   0   Uiso   1
A5   H  0.546034684026  0.715133357699  0.895470662659   0   Uiso   1
A6   H  0.546034684026  0.715133357699  0.499008053245   0   Uiso   1
A7   Na  0.0363989632185  0.704578555398  0.697239357952   0   Uiso   1
A8   H  0.00526137548916  0.992065583683  0.395470662659   0   Uiso   1
