data_C:/Work/SAMLAIdsp/ReOptimization/2-2-2/0.290000-0.500000-1.000000/CifFiles/0.765440.cif
_audit_creation_date              Mon Oct 25 20:39:51 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               3.3211387737
_cell_angle_alpha            108.746333459
_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  0.81449336997  0.808662090417  0.0539780518897   0   Uiso   1
A2   H  0.314493080443  0.233910081093  0.0982747687234   0   Uiso   1
A3   Na  0.81449336997  0.121047279888  0.696770534529   0   Uiso   1
A4   Sc  0.31449336997  0.548642035699  0.503654981149   0   Uiso   1
A5   H  0.81450996112  0.123394043842  0.459358264293   0   Uiso   1
A6   Na  0.31449336997  0.236256846228  0.86086249851   0   Uiso   1
