data_C:/Work/SAMLAIdsp/ReOptimization/6-4-2/0.450000-0.700000-1.000000/CifFiles/0.742108.cif
_audit_creation_date              Tue May  4 21:45:51 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               2.35153948962
_cell_length_b               2.57509146533
_cell_length_c               3.78606649474
_cell_angle_alpha            90
_cell_angle_beta             90
_cell_angle_gamma            105.247924373
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  0.503745235027  0.1239966502  0.349689981698   0   Uiso   1
A2   Sc  0.383582063489  0.595137696769  0.188940559812   0   Uiso   1
A3   H  0.7903437022  0.243171970236  0.188940559812   0   Uiso   1
A4   Na  0.999153709237  0.996430467839  0.999655598995   0   Uiso   1
A5   Na  0.999153709237  0.996430467839  0.378225520628   0   Uiso   1
A6   H  0.338223764304  0.326019394446  0.528191137925   0   Uiso   1
A7   Na  0.842815290094  0.453585576807  0.499655598995   0   Uiso   1
A8   H  0.0516252971314  0.206844074411  0.688940559812   0   Uiso   1
A9   Na  0.842815290094  0.453585576807  0.878225520628   0   Uiso   1
A10   H  0.338223764304  0.326019394446  0.849689981698   0   Uiso   1
A11   Sc  0.458386935842  0.854878347878  0.688940559812   0   Uiso   1
A12   H  0.503745235027  0.1239966502  0.0281911379253   0   Uiso   1
