data_C:/Work/SAMLAIdsp/ReOptimization/4-3-1/0.310000-0.470000-1.000000/CifFiles/0.775582.cif
_audit_creation_date              Tue Aug 31 22:19:51 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               2.06459316
_cell_length_b               2.06459316
_cell_length_c               2.09309700771
_cell_angle_alpha            90
_cell_angle_beta             90
_cell_angle_gamma            120
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  0.000487875697052  0.999023614364  0.477410972189   0   Uiso   1
A2   H  0.000487875697061  0.999023614364  0.996613547879   0   Uiso   1
A3   Na  0.83382120903  0.66569028103  0.237012260034   0   Uiso   1
A4   Na  0.83382120903  0.16569028103  0.237012260034   0   Uiso   1
A5   Sc  0.33382120903  0.66569028103  0.737012260034   0   Uiso   1
A6   H  0.667154542364  0.332356947697  0.996613547879   0   Uiso   1
A7   Na  0.33382120903  0.16569028103  0.237012260034   0   Uiso   1
A8   H  0.667154542364  0.332356947697  0.477410972189   0   Uiso   1
