data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.300000-0.700000-1.000000/CifFiles/0.750661.cif
_audit_creation_date              Tue Apr 27 21:20:58 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               2.54237444529
_cell_length_c               3.22879436498
_cell_angle_alpha            92.7196381357
_cell_angle_beta             108.041943062
_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  0.635708378469  0.0160051641242  0.277689404345   0   Uiso   1
A2   Sc  0.358493159242  0.982595406004  0.72325896589   0   Uiso   1
A3   H  0.410760306748  0.489064991018  0.829861006163   0   Uiso   1
A4   H  0.995497409976  0.999699450315  0.00235269135916   0   Uiso   1
A5   Na  0.773122382386  0.47230658776  0.552517412179   0   Uiso   1
A6   Sc  0.0503376016134  0.50571634588  0.106947850634   0   Uiso   1
A7   H  0.25919825319  0.431447657883  0.524946569551   0   Uiso   1
A8   H  0.148615103885  0.0601051986859  0.305354096402   0   Uiso   1
