data_C:/Work/SAMLAIdsp/ReOptimization/10-3-2/0.300000-0.450000-1.000000/CifFiles/0.788230.cif
_audit_creation_date              Tue Apr 27 23:34:26 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               2.02534245892
_cell_length_b               2.02534245893
_cell_length_c               3.93910868869
_cell_angle_alpha            82.5589726364
_cell_angle_beta             74.9885942842
_cell_angle_gamma            60
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  0.877560380605  0.168823395357  0.579042560694   0   Uiso   1
A2   H  0.33161093004  0.335490062023  0.0011061945376   0   Uiso   1
A3   Na  0.377560380605  0.168823395357  0.579042560694   0   Uiso   1
A4   Sc  0.740153992349  0.668823395357  0.851807581031   0   Uiso   1
A5   H  0.148697054658  0.00215672869015  0.702508967525   0   Uiso   1
A6   H  0.42350983117  0.0021567286902  0.15697892685   0   Uiso   1
A7   Sc  0.0149667688612  0.668823395357  0.306277540356   0   Uiso   1
A8   H  0.998277596707  0.00215672869021  0.00110619453761   0   Uiso   1
A9   Na  0.377560380605  0.668823395357  0.579042560694   0   Uiso   1
A10   H  0.132713876207  0.15663756686  0.0828088131478   0   Uiso   1
A11   H  0.606423706553  0.335490062024  0.455576153863   0   Uiso   1
A12   H  0.273090373219  0.00215672869018  0.455576153862   0   Uiso   1
A13   H  0.622551135209  0.151973391961  0.0824059070786   0   Uiso   1
A14   H  0.482030387991  0.335490062023  0.702508967525   0   Uiso   1
A15   H  0.756843164503  0.335490062023  0.15697892685   0   Uiso   1
