data_C:/Work/SAMLAIdsp/ReOptimization/8-6-2/0.290000-0.510000-1.000000/CifFiles/0.780879.cif
_audit_creation_date              Fri Oct 22 18:50:19 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               2.04
_cell_length_b               3.01942993626
_cell_length_c               3.01942993626
_cell_angle_alpha            71.6035879511
_cell_angle_beta             70.2563680279
_cell_angle_gamma            70.2563680279
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  0.505746446987  0.492136264126  0.497144747625   0   Uiso   1
A2   H  0.753003476142  0.247075166139  0.251119143385   0   Uiso   1
A3   H  0.503221133344  0.82785046695  0.168792191985   0   Uiso   1
A4   Na  0.625524749205  0.041008182218  0.211276556818   0   Uiso   1
A5   Na  0.879619797788  0.286913133635  0.957181508234   0   Uiso   1
A6   H  0.0033345655912  0.998603133677  0.997722175415   0   Uiso   1
A7   H  0.255928992972  0.74627337586  0.745555029399   0   Uiso   1
A8   H  0.253970919887  0.0814304846418  0.417148008024   0   Uiso   1
A9   Na  0.379619797788  0.786913133635  0.457181508235   0   Uiso   1
A10   Na  0.633714846371  0.532818085051  0.703086459651   0   Uiso   1
A11   H  0.755885167861  0.575224666504  0.916416911922   0   Uiso   1
A12   Sc  0.629619797788  0.0304071337259  0.713687508143   0   Uiso   1
A13   Sc  0.129619797788  0.543419133543  0.200675508326   0   Uiso   1
A14   H  0.00503445923065  0.326519688918  0.662680526585   0   Uiso   1
A15   Na  0.125524749205  0.041008182218  0.211276556818   0   Uiso   1
A16   Na  0.133714846371  0.532818085051  0.703086459651   0   Uiso   1
