data_C:/Work/SAMLAIdsp/ReOptimization/10-2-1/0.290000-0.450000-1.000000/CifFiles/0.789643.cif
_audit_creation_date              Fri Oct 22 13:54:06 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
_cell_length_c               2.02147434488
_cell_angle_alpha            100.909408981
_cell_angle_beta             101.016867391
_cell_angle_gamma            101.267395389
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  0.738371586368  0.0776075235757  0.965480871764   0   Uiso   1
A2   H  0.255815774362  0.0463593182353  0.217897310293   0   Uiso   1
A3   H  0.00373475652593  0.996701908286  0.000503263987031   0   Uiso   1
A4   Na  0.0167016274163  0.323750668015  0.877591168665   0   Uiso   1
A5   H  0.0690219447844  0.233839640828  0.236824135453   0   Uiso   1
A6   H  0.354295495389  0.321851808665  0.751352019771   0   Uiso   1
A7   Sc  0.679015125957  0.659276858476  0.375927641879   0   Uiso   1
A8   Na  0.341328624498  0.994803048936  0.874264115093   0   Uiso   1
A9   H  0.619658665547  0.240946193375  0.786374411994   0   Uiso   1
A10   H  0.0973872820997  0.717540718472  0.965938079559   0   Uiso   1
A11   H  0.260642969815  0.601012998479  0.785917204199   0   Uiso   1
A12   H  0.102214477553  0.272194398716  0.533957973465   0   Uiso   1
A13   H  0.28900830713  0.0847140761233  0.515031148305   0   Uiso   1
