data_C:/Work/SAMLAIdsp/ReOptimization/2-2-2/0.290000-0.450000-1.000000/CifFiles/0.767940.cif
_audit_creation_date              Mon Oct 25 19:16:08 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               2.09028933581
_cell_length_c               2.92134667441
_cell_angle_alpha            90
_cell_angle_beta             94.8425812877
_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  0.597528773647  0.997735618353  0.790580171305   0   Uiso   1
A2   Na  0.0304763105397  0.497735618353  0.246798542886   0   Uiso   1
A3   Sc  0.534748756893  0.997735618353  0.281447200486   0   Uiso   1
A4   H  0.627776811628  0.497735618353  0.0358855126294   0   Uiso   1
A5   H  0.000228272559555  0.997735618353  0.00149320156214   0   Uiso   1
A6   Sc  0.093256327294  0.497735618352  0.755931513706   0   Uiso   1
