data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.550000-0.700000-1.000000/CifFiles/0.766917.cif
_audit_creation_date              Tue Apr 27 16:43:50 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               2.0051009716
_cell_length_b               2.0051009716
_cell_length_c               4.66246361755
_cell_angle_alpha            90.6464324361
_cell_angle_beta             102.417047437
_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  0.573183293464  0.505010548391  0.138768523542   0   Uiso   1
A2   H  0.237156792739  0.0136140285759  0.466715522094   0   Uiso   1
A3   H  0.435622721692  0.497792920795  0.863647379999   0   Uiso   1
A4   H  0.374717364511  0.0208316561719  0.741836665637   0   Uiso   1
A5   Sc  0.805937078625  0.517222842374  0.604276093865   0   Uiso   1
A6   Sc  0.00440300757792  0.00140173459339  0.00120795177046   0   Uiso   1
A7   Na  0.155170043102  0.509312288484  0.302742022818   0   Uiso   1
A8   Na  0.655170043102  0.00931228848364  0.302742022818   0   Uiso   1
