data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.290000-0.630000-1.000000/CifFiles/0.764640.cif
_audit_creation_date              Sat Oct 23 00:59:43 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               2.44558304437
_cell_length_c               3.07954321609
_cell_angle_alpha            92.6387528983
_cell_angle_beta             108.939242334
_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  0.213316427719  0.5233168541  0.418902991122   0   Uiso   1
A2   H  0.463813500069  0.999027348066  0.000201076048555   0   Uiso   1
A3   Sc  0.283995858876  0.031500998854  0.560351507543   0   Uiso   1
A4   H  0.393463219367  0.539531145517  0.698866580808   0   Uiso   1
A5   Sc  0.573280860561  0.507057494729  0.138716149313   0   Uiso   1
A6   H  0.643944690642  0.0152644660835  0.280161351821   0   Uiso   1
A7   Na  0.0037598279629  0.999021118878  9.36263908536e-05   0   Uiso   1
A8   Na  0.853516891474  0.539537374705  0.698974030466   0   Uiso   1
