data_C:/Work/SAMLAIdsp/ReOptimization/14-2-2/0.200000-0.450000-1.000000/CifFiles/0.794755.cif
_audit_creation_date              Fri Apr  9 23:43:31 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               2.09523552151
_cell_length_c               2.89278135294
_cell_angle_alpha            90
_cell_angle_beta             94.0434927002
_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  0.632195545709  0.510316801043  0.151446831378   0   Uiso   1
A2   Na  0.715221372004  0.0104343074489  0.857576593782   0   Uiso   1
A3   H  0.727899358884  0.268532327605  0.983313010488   0   Uiso   1
A4   H  0.754898344878  0.606012122971  0.0717323182976   0   Uiso   1
A5   H  0.121971262833  0.10602548057  0.11638029822   0   Uiso   1
A6   H  0.244381008427  0.010408517347  0.0366968089358   0   Uiso   1
A7   H  0.121919573147  0.914970494914  0.116355592917   0   Uiso   1
A8   H  0.203544498282  0.0019166754241  0.609938057318   0   Uiso   1
A9   H  0.98913902791  0.00720895152791  0.00458757873887   0   Uiso   1
A10   H  0.754893024193  0.414779435657  0.0717743440427   0   Uiso   1
A11   Sc  0.663971372004  0.0104343074489  0.355078080108   0   Uiso   1
A12   H  0.727817878192  0.752317667979  0.983250662655   0   Uiso   1
A13   H  0.148745469745  0.252147814115  0.204779516523   0   Uiso   1
A14   Sc  0.21272285833  0.510434307449  0.833079044364   0   Uiso   1
A15   H  0.903244992303  0.54918467153  0.176220575395   0   Uiso   1
A16   H  0.686550983494  0.506235963958  0.572661543137   0   Uiso   1
A17   Na  0.16147285833  0.510434307449  0.33058053069   0   Uiso   1
A18   H  0.148820452244  0.768598810974  0.204784257696   0   Uiso   1
