data_C:/Work/SAMLAIdsp/ReOptimization/6-4-3/0.340000-0.450000-1.000000/CifFiles/0.771870.cif
_audit_creation_date              Wed Sep  1 00:10:40 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               2.09712162324
_cell_length_b               3.23786166604
_cell_length_c               3.46410161514
_cell_angle_alpha            117.862097232
_cell_angle_beta             107.619449024
_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  0.860197870408  0.449782384664  0.186322934673   0   Uiso   1
A2   H  0.148469366308  0.389914206567  0.303013860334   0   Uiso   1
A3   Na  0.181026309192  0.185401131203  0.368172567021   0   Uiso   1
A4   Na  0.997510534235  0.00128199984825  0.00110398499722   0   Uiso   1
A5   H  0.32123951362  0.451157965633  0.184759340013   0   Uiso   1
A6   Na  0.181262866221  0.659636286719  0.368617105426   0   Uiso   1
A7   H  0.31644137164  0.214585821362  0.184118299096   0   Uiso   1
A8   H  0.0303089851383  0.271000104092  0.0666930979952   0   Uiso   1
A9   Na  0.997763897259  0.475521716807  0.00156166889924   0   Uiso   1
A10   Sc  0.793449137225  0.534509260412  0.592973402169   0   Uiso   1
A11   Sc  0.589389169258  0.830449292445  0.184853466235   0   Uiso   1
A12   H  0.858447813634  0.217182614507  0.186716325867   0   Uiso   1
A13   Sc  0.385329201291  0.126389324478  0.776733530301   0   Uiso   1
