data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.500000-0.680000-1.000000/CifFiles/0.769880.cif
_audit_creation_date              Thu Sep  2 02:22:23 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               2.71958986206
_cell_length_c               3.12996935865
_cell_angle_alpha            90
_cell_angle_beta             90
_cell_angle_gamma            90.5640036067
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  0.52104087832  0.214565301741  0.701541894063   0   Uiso   1
A2   Sc  0.0246938751538  0.487477936899  0.201541894063   0   Uiso   1
A3   H  0.0180006144591  0.987429484358  0.999280891119   0   Uiso   1
A4   Na  0.520144583088  0.989923055294  0.201541894063   0   Uiso   1
A5   H  0.527734139014  0.714613754282  0.903802897006   0   Uiso   1
A6   H  0.527734139014  0.714613754282  0.499280891119   0   Uiso   1
A7   Na  0.0255901703851  0.712120183346  0.701541894063   0   Uiso   1
A8   H  0.0180006144591  0.987429484358  0.403802897006   0   Uiso   1
