data_C:/Work/SAMLAIdsp/ReOptimization/2-2-2/0.300000-0.450000-1.000000/CifFiles/0.765616.cif
_audit_creation_date              Mon Apr 12 00:48:01 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               2.08342471188
_cell_length_c               2.95047577035
_cell_angle_alpha            90
_cell_angle_beta             95.6322157198
_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  0.0313074843378  0.503372831717  0.239557980555   0   Uiso   1
A2   Sc  0.537799733932  0.00337283171737  0.284399070655   0   Uiso   1
A3   H  0.9968403678  0.00337283171737  0.00149826708219   0   Uiso   1
A4   H  0.646992089946  0.503372831717  0.0385759092466   0   Uiso   1
A5   Sc  0.106032723813  0.503372831717  0.755675105673   0   Uiso   1
A6   Na  0.612524973408  0.00337283171732  0.800516195773   0   Uiso   1
