data_C:/Work/SAMLAIdsp/ReOptimization/2-2-2/0.290000-0.510000-1.000000/CifFiles/0.766663.cif
_audit_creation_date              Mon Oct 25 20:46:15 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               3.31610106659
_cell_angle_alpha            89.2195978047
_cell_angle_beta             72.4487378412
_cell_angle_gamma            88.7059837276
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   Na  0.0030076745733  0.995578732747  0.000738186267624   0   Uiso   1
A2   H  0.14317410044  0.119321848106  0.759982220815   0   Uiso   1
A3   Sc  0.323820740582  0.0124576160405  0.358349705153   0   Uiso   1
A4   H  0.789517403702  0.411526710519  0.408932084386   0   Uiso   1
A5   Sc  0.60887076356  0.518390942585  0.810564600049   0   Uiso   1
A6   Na  0.929683829569  0.535269825878  0.168176118934   0   Uiso   1
