data_C:/Work/SAMLAIdsp/ReOptimization/6-4-3/0.330000-0.440000-1.000000/CifFiles/0.771081.cif
_audit_creation_date              Tue Aug 31 23:45:40 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               2.06531974058
_cell_length_b               3.24745679546
_cell_length_c               3.46410161514
_cell_angle_alpha            117.951890517
_cell_angle_beta             107.343714105
_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  0.317640121566  0.442541366137  0.176087351923   0   Uiso   1
A2   Na  0.174233590846  0.641962568917  0.349656656934   0   Uiso   1
A3   Sc  0.790864708117  0.527899652213  0.582845012223   0   Uiso   1
A4   Na  0.998797136912  0.470562365003  0.998709869813   0   Uiso   1
A5   Na  0.00206185129203  0.00860174058427  0.00537494443534   0   Uiso   1
A6   H  0.145397476151  0.377848106975  0.29191054829   0   Uiso   1
A7   Sc  0.38548233218  0.122517276276  0.772080260349   0   Uiso   1
A8   H  0.030949564147  0.272568821513  0.0630147242824   0   Uiso   1
A9   H  0.315684197628  0.209712479767  0.177094195445   0   Uiso   1
A10   Sc  0.588173520149  0.825208464244  0.177462636286   0   Uiso   1
A11   H  0.857605914448  0.442106028932  0.178874984444   0   Uiso   1
A12   Na  0.177549903385  0.179854563485  0.356215402759   0   Uiso   1
A13   H  0.858089151446  0.207050339716  0.176362462379   0   Uiso   1
