data_C:/Work/SAMLAIdsp/ReOptimization/4-2-1/0.200000-0.550000-1.000000/CifFiles/0.791468.cif
_audit_creation_date              Sat Apr 10 00:32:55 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               2.06532214329
_cell_length_c               2.03333333333
_cell_angle_alpha            90
_cell_angle_beta             90
_cell_angle_gamma            120.687116479
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  0.653691647752  0.309151479913  0.00123889894897   0   Uiso   1
A2   H  0.653691647752  0.309151479913  0.263533980916   0   Uiso   1
A3   Na  0.653691647752  0.309151479913  0.632386439932   0   Uiso   1
A4   Na  0.0141322603316  0.993075992882  0.632386439932   0   Uiso   1
A5   Sc  0.333911954042  0.651113736397  0.132386439932   0   Uiso   1
A6   H  0.0141322603315  0.993075992882  0.00123889894898   0   Uiso   1
A7   H  0.0141322603316  0.993075992882  0.263533980916   0   Uiso   1
