data_C:/Work/SAMLAIdsp/ReOptimization/10-4-2/0.200000-0.450000-1.000000/CifFiles/0.784534.cif
_audit_creation_date              Sat Apr 17 00:24:42 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               2.09758993727
_cell_length_b               2
_cell_length_c               3.28314195477
_cell_angle_alpha            89.9999465395
_cell_angle_beta             71.3704206032
_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   Sc  0.438546673239  0.190367663945  0.772299130325   0   Uiso   1
A2   H  0.892902218413  0.451511996072  0.861078306309   0   Uiso   1
A3   H  0.695452103674  0.689230830472  0.587165182682   0   Uiso   1
A4   Na  0.964753678084  0.690455146418  0.719123476546   0   Uiso   1
A5   H  0.843958891212  0.195510706231  0.403116425026   0   Uiso   1
A6   H  0.218890575906  0.689512508916  0.534123699734   0   Uiso   1
A7   Na  0.205515010885  0.190353036021  0.238369647196   0   Uiso   1
A8   H  0.371875537164  0.689617162464  0.586220475107   0   Uiso   1
A9   H  0.328148037016  0.686564219026  0.00440719156589   0   Uiso   1
A10   Sc  0.717016054352  0.690366985314  0.215360368099   0   Uiso   1
A11   H  0.428399051557  0.191527386278  0.401958173562   0   Uiso   1
A12   H  0.897461951883  0.690423418303  0.533410201914   0   Uiso   1
A13   Na  0.0813440706749  0.421162012758  0.486704335453   0   Uiso   1
A14   H  0.830904874422  0.190096922945  0.988156768639   0   Uiso   1
A15   Na  0.0813413114197  0.959557666554  0.486709853963   0   Uiso   1
A16   H  0.893379490564  0.930249399076  0.861351596738   0   Uiso   1
