data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.480000-0.680000-1.000000/CifFiles/0.761453.cif
_audit_creation_date              Thu Sep  2 01:58:04 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               2.69883900284
_cell_length_c               3.35864734876
_cell_angle_alpha            111.261197571
_cell_angle_beta             90
_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   Sc  0.504024789542  0.504247037586  0.00553102031702   0   Uiso   1
A2   H  0.504033148982  0.0922988627662  0.200264832053   0   Uiso   1
A3   Na  0.504024789542  0.523198394235  0.51105312764   0   Uiso   1
A4   Na  0.00402478954175  0.998724930263  0.993294288331   0   Uiso   1
A5   H  0.504024789542  0.917083347621  0.805495960368   0   Uiso   1
A6   H  0.00402478954175  0.604839976877  0.698851455603   0   Uiso   1
A7   Sc  0.00402478954177  0.0176762869121  0.498816395654   0   Uiso   1
A8   H  0.00402397965465  0.429646794566  0.30410960324   0   Uiso   1
