data_C:/Work/SAMLAIdsp/ReOptimization/13-2-1/0.450000-0.650000-1.000000/CifFiles/0.751922.cif
_audit_creation_date              Sun Apr 11 22:51:32 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               2.78361920935
_cell_length_b               2.78265134105
_cell_length_c               2.78235104851
_cell_angle_alpha            59.9636288833
_cell_angle_beta             59.9751222666
_cell_angle_gamma            59.9786937353
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   H  0.649274761992  0.684862740532  0.998009402319   0   Uiso   1
A2   Na  0.0760570542831  0.425350013526  0.757648864679   0   Uiso   1
A3   H  0.649540233729  0.665481187355  0.68424305546   0   Uiso   1
A4   H  0.326111801346  0.675288616886  0.00755136953682   0   Uiso   1
A5   H  0.649479454918  0.351987162569  0.0172318221202   0   Uiso   1
A6   H  0.00294884069963  0.665714493241  0.0170933367545   0   Uiso   1
A7   Sc  0.826111801346  0.175288616886  0.507551369537   0   Uiso   1
A8   H  0.335714599329  0.352064827365  0.997820060415   0   Uiso   1
A9   H  0.335879299675  0.665654248653  0.330806667194   0   Uiso   1
A10   H  0.00268336896244  0.685096046418  0.330859683614   0   Uiso   1
A11   Na  0.576166548409  0.925227220247  0.257453874395   0   Uiso   1
A12   H  0.00274414777351  0.998590071204  0.997870916953   0   Uiso   1
A13   H  0.316509003363  0.998512406408  0.0172826786588   0   Uiso   1
A14   H  0.316266032356  0.351800373089  0.331018135014   0   Uiso   1
A15   H  0.335957570336  0.998776860684  0.68408460406   0   Uiso   1
A16   H  0.316344303017  0.68492298512  0.68429607188   0   Uiso   1
