data_C:/Work/SAMLAIdsp/ReOptimization/14-1-1/0.200000-0.450000-1.000000/CifFiles/0.813881.cif
_audit_creation_date              Fri Apr  9 23:30:36 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               2.02215564218
_cell_length_b               2.02215165851
_cell_length_c               2.02215121304
_cell_angle_alpha            62.6523355378
_cell_angle_beta             62.6521849812
_cell_angle_gamma            62.6521681453
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   Sc  0.884788706704  0.694739950499  0.692436255416   0   Uiso   1
A2   H  0.518426237132  0.347562437744  0.327288552736   0   Uiso   1
A3   H  0.504559008798  0.314269733283  0.811168665104   0   Uiso   1
A4   H  0.190916766036  0.810633006479  0.998563515792   0   Uiso   1
A5   H  0.265067510038  0.0751344205962  0.573703725218   0   Uiso   1
A6   H  0.578660695238  0.388612657632  0.576543277722   0   Uiso   1
A7   Na  0.384788629671  0.194739886026  0.192436158706   0   Uiso   1
A8   H  0.0035209356352  0.314560666981  0.312187279267   0   Uiso   1
A9   H  0.000682462773087  0.000867719271999  0.998563943833   0   Uiso   1
A10   H  0.578660647372  0.578846894519  0.386308995041   0   Uiso   1
A11   H  0.768894950635  0.388612181726  0.386308566999   0   Uiso   1
A12   H  0.265021954771  0.57600745974  0.0728529084081   0   Uiso   1
A13   H  0.766056382416  0.074800574386  0.0727306355512   0   Uiso   1
A14   H  0.504569321312  0.8134723608  0.311984728832   0   Uiso   1
A15   H  0.190916718171  0.000867243365513  0.808329233111   0   Uiso   1
A16   H  0.232720286284  0.0592784601784  0.0568952123388   0   Uiso   1
