data_C:/Work/SAMLAIdsp/ReOptimization/4-3-1/0.250000-0.500000-1.000000/CifFiles/0.777358.cif
_audit_creation_date              Wed Apr 14 12:53:04 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
_cell_length_c               2.2360679775
_cell_angle_alpha            90
_cell_angle_beta             90
_cell_angle_gamma            120
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  0.995760036942  0.00380813717251  0.995716842527   0   Uiso   1
A2   H  0.825524049322  0.667660297606  0.260452020244   0   Uiso   1
A3   Na  0.995760036942  0.503808137173  0.995716842527   0   Uiso   1
A4   Sc  0.495760036942  0.00380813717255  0.495716842527   0   Uiso   1
A5   Na  0.495760036942  0.503808137173  0.995716842527   0   Uiso   1
A6   H  0.160285586196  0.327077651129  0.733993470209   0   Uiso   1
A7   H  0.805149693219  0.66209226233  0.74316454924   0   Uiso   1
A8   H  0.162867395288  0.333856412116  0.259817828714   0   Uiso   1
