data_C:/Work/SAMLAIdsp/ReOptimization/6-3-2/0.350000-0.460000-1.000000/CifFiles/0.766820.cif
_audit_creation_date              Wed Sep  1 00:25:48 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               2.00048738068
_cell_length_b               2.11942245306
_cell_length_c               3.47340131384
_cell_angle_alpha            107.763772943
_cell_angle_beta             96.4930006257
_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   H  0.0334277336497  0.85778044095  0.193291494499   0   Uiso   1
A2   H  0.0325372304745  0.336698429455  0.192843277851   0   Uiso   1
A3   H  0.0992698835229  0.170934968906  0.34054304481   0   Uiso   1
A4   Na  0.700342631757  0.13122800842  0.261129123837   0   Uiso   1
A5   Na  0.40400896887  0.263235444184  0.525143995366   0   Uiso   1
A6   H  0.367521327179  0.405323028566  0.329346427896   0   Uiso   1
A7   H  0.367986278661  0.926298531275  0.32994276575   0   Uiso   1
A8   H  0.301415379991  0.0915210479336  0.181715202865   0   Uiso   1
A9   Sc  0.909397365861  0.77695744971  0.552588006418   0   Uiso   1
A10   Na  0.996676294644  0.999220572656  0.997114252308   0   Uiso   1
A11   Sc  0.491287897652  0.485498567129  0.969670241256   0   Uiso   1
