data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.290000-0.640000-1.000000/CifFiles/0.762837.cif
_audit_creation_date              Sat Oct 23 08:32:37 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               2.45991057232
_cell_length_c               3.09809077752
_cell_angle_alpha            93.4673817365
_cell_angle_beta             108.831097064
_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  0.20606876152  0.523820623796  0.419343135586   0   Uiso   1
A2   H  0.476166259442  0.990576718023  0.9962923625   0   Uiso   1
A3   Sc  0.27446132731  0.0341829535559  0.555737068278   0   Uiso   1
A4   H  0.360877185476  0.546770334551  0.69960302747   0   Uiso   1
A5   Sc  0.566088196136  0.502439042232  0.13899080593   0   Uiso   1
A6   H  0.634230843891  0.0129644634998  0.27538055728   0   Uiso   1
A7   Na  0.994241140507  0.991493741608  0.995296694672   0   Uiso   1
A8   Na  0.846308382938  0.54512825418  0.699431179536   0   Uiso   1
