data_C:/Work/SAMLAIdsp/ReOptimization/4-4-2/0.290000-0.460000-1.000000/CifFiles/0.776960.cif
_audit_creation_date              Mon Oct 25 20:03:21 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               2.11988237759
_cell_length_c               3.3366229931
_cell_angle_alpha            108.522005242
_cell_angle_beta             91.6536871402
_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   Na  0.00131661532446  0.000160588411194  0.00243718223405   0   Uiso   1
A2   Na  0.477716670182  0.255066161028  0.512248327468   0   Uiso   1
A3   Na  0.237423133665  0.128752499411  0.259621004234   0   Uiso   1
A4   Sc  0.979088954019  0.769317851839  0.54075170909   0   Uiso   1
A5   H  0.469651758657  0.421758948854  0.344733965878   0   Uiso   1
A6   H  0.00938152684916  0.833467800585  0.169951543824   0   Uiso   1
A7   Na  0.716481933814  0.131384243459  0.264810974819   0   Uiso   1
A8   Sc  0.499944331487  0.4859088976  0.973933800612   0   Uiso   1
A9   H  0.00938152684912  0.334367737827  0.169951543824   0   Uiso   1
A10   H  0.469651758657  0.920859011613  0.344733965878   0   Uiso   1
