data_C:/Work/SAMLAIdsp/ReOptimization/6-2-2/0.350000-0.650000-1.000000/CifFiles/0.754786.cif
_audit_creation_date              Tue Apr 27 20:30:18 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               2.61023626006
_cell_length_b               2.62488094968
_cell_length_c               2.62488094968
_cell_angle_alpha            120
_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   Na  0.500844554312  0.996858351761  0.996805103692   0   Uiso   1
A2   H  0.249680644572  0.242789813518  0.751738613064   0   Uiso   1
A3   Na  0.000844554312449  0.996858351761  0.996805103692   0   Uiso   1
A4   H  0.751190397334  0.752904589754  0.240648818015   0   Uiso   1
A5   H  0.750082167251  0.482394156122  0.240632421493   0   Uiso   1
A6   Sc  0.750844554312  0.330191685094  0.663471770359   0   Uiso   1
A7   Sc  0.250844554312  0.663525018427  0.330138437026   0   Uiso   1
A8   H  0.252271303432  0.511541017561  0.753140364527   0   Uiso   1
A9   H  0.251245162908  0.240573212148  0.481570814635   0   Uiso   1
A10   H  0.750541611089  0.753389989919  0.510771420875   0   Uiso   1
