data_C:/Work/SAMLAIdsp/ReOptimization/10-2-2/0.380000-0.520000-1.000000/CifFiles/0.772794.cif
_audit_creation_date              Tue Oct  5 16:07:38 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
_cell_length_c               3.96001908498
_cell_angle_alpha            89.7683718209
_cell_angle_beta             75.5841564042
_cell_angle_gamma            89.033225055
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  0.727715719685  0.269998038549  0.00164687200665   0   Uiso   1
A2   H  0.000951696865822  0.00076587291298  0.000645776004381   0   Uiso   1
A3   Na  0.194851591346  0.280747801432  0.62969543973   0   Uiso   1
A4   Sc  0.612187963125  0.773699375582  0.782758492447   0   Uiso   1
A5   H  0.176694742447  0.769533486999  0.113284643963   0   Uiso   1
A6   H  0.00805806180117  0.550340450641  0.00164688519177   0   Uiso   1
A7   H  0.446420020175  0.496790607912  0.112283516701   0   Uiso   1
A8   H  0.453526385111  0.0463651856468  0.113284625888   0   Uiso   1
A9   H  0.385202830925  0.770717432989  0.249649260752   0   Uiso   1
A10   H  0.27778333953  0.277597571555  0.000645757930459   0   Uiso   1
A11   H  0.726762362272  0.777133019992  0.112283529888   0   Uiso   1
A12   Sc  0.842290118851  0.273431682972  0.331171909446   0   Uiso   1
A13   Na  0.259606794219  0.766378116065  0.484239734453   0   Uiso   1
A14   H  0.0692778781193  0.276422812694  0.864286250577   0   Uiso   1
