data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.290000-0.650000-1.000000/CifFiles/0.764129.cif
_audit_creation_date              Sat Oct 23 13:49:54 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               2.47249626466
_cell_length_c               3.11325464566
_cell_angle_alpha            109.53092236
_cell_angle_beta             90
_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   Na  0.508911326687  0.118761950511  0.281539184958   0   Uiso   1
A2   Sc  0.00891132668689  0.555539473482  0.131350945136   0   Uiso   1
A3   Na  0.00891132668692  0.318270331088  0.567705916744   0   Uiso   1
A4   H  0.0405170441573  0.107623758665  0.25507983843   0   Uiso   1
A5   H  0.00930771878338  0.000343036821356  0.000795006774692   0   Uiso   1
A6   Sc  0.508911326687  0.881492808117  0.717894156566   0   Uiso   1
A7   H  0.477305609217  0.329408522933  0.594165263272   0   Uiso   1
A8   H  0.508830705777  0.436799786461  0.84944424038   0   Uiso   1
