data_C:/Work/SAMLAIdsp/ReOptimization/6-2-1/0.200000-0.500000-1.000000/CifFiles/0.787225.cif
_audit_creation_date              Sat Apr 10 00:06:57 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
_cell_angle_alpha            86.0814945068
_cell_angle_beta             86.0814945068
_cell_angle_gamma            60
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  0.345210375699  0.348871225099  0.651281823398   0   Uiso   1
A2   Na  0.0267788594781  0.0304184437038  0.343192059805   0   Uiso   1
A3   H  0.693338191412  0.999176472441  0.30158357313   0   Uiso   1
A4   H  0.139493076779  0.697390751877  0.158093855168   0   Uiso   1
A5   H  0.997940804918  0.00139368763045  0.99587974942   0   Uiso   1
A6   Na  0.316356958273  0.319996542499  0.303613961012   0   Uiso   1
A7   H  0.649974477149  0.350628193961  0.345258816994   0   Uiso   1
A8   H  0.203368843791  0.65341353089  0.488861996228   0   Uiso   1
A9   Sc  0.671567908876  0.675207493102  0.823403010409   0   Uiso   1
