data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.290000-0.460000-1.000000/CifFiles/0.773744.cif
_audit_creation_date              Mon Oct 25 20:20:28 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               3.1622030383
_cell_angle_alpha            90
_cell_angle_beta             101.166524061
_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   Na  0.29328815598  0.501265728153  0.309714405092   0   Uiso   1
A2   Sc  0.829092951948  0.00126572815351  0.426647884799   0   Uiso   1
A3   Na  0.00447937497831  0.00126572815345  0.999435529119   0   Uiso   1
A4   H  0.0418506283509  0.653424002707  0.12810891949   0   Uiso   1
A5   Sc  0.46867457901  0.501265728153  0.882502049412   0   Uiso   1
A6   H  0.0414205840605  0.348785185015  0.128498995403   0   Uiso   1
A7   H  0.257981396005  0.847470314156  0.179267734466   0   Uiso   1
A8   H  0.257630140714  0.15478200101  0.179604724485   0   Uiso   1
