data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.450000-0.650000-1.000000/CifFiles/0.747833.cif
_audit_creation_date              Tue Apr 27 20:09:02 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
_cell_length_b               2.62399974375
_cell_length_c               3.29889214801
_cell_angle_alpha            109.489679864
_cell_angle_beta             90
_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  0.000123904012942  0.599894319927  0.713384247857   0   Uiso   1
A2   Na  0.501727151768  0.519226036773  0.515969263315   0   Uiso   1
A3   Na  0.00172715176768  0.997356997985  0.000448276424923   0   Uiso   1
A4   H  0.00172715176773  0.431369709994  0.306512484248   0   Uiso   1
A5   Sc  0.00172715176777  0.0146395692768  0.505034743921   0   Uiso   1
A6   Sc  0.501727151768  0.501943465481  0.0113827958192   0   Uiso   1
A7   H  0.501727151768  0.0852133247633  0.209905055492   0   Uiso   1
A8   H  0.502535710225  0.918190980279  0.802912705055   0   Uiso   1
