data_C:/Work/SAMLAIdsp/ReOptimization/14-6-6/0.250000-0.450000-1.000000/CifFiles/0.781847.cif
_audit_creation_date              Sun Apr 18 23:14:54 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               3.62637240964
_cell_length_b               3.62637240964
_cell_length_c               3.18266689281
_cell_angle_alpha            90
_cell_angle_beta             90
_cell_angle_gamma            60
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  0.693274604136  0.2073459749  0.804411382994   0   Uiso   1
A2   Na  0.0266079374691  0.540679308233  0.329973200803   0   Uiso   1
A3   H  0.00704413316496  0.216488491308  0.685103200211   0   Uiso   1
A4   H  0.359664964957  0.873961508542  0.0793432956481   0   Uiso   1
A5   H  0.350736959103  0.197299706972  0.974017882618   0   Uiso   1
A6   Sc  0.370289191945  0.520990052295  0.079973200803   0   Uiso   1
A7   H  0.68314053869  0.560684360415  0.974377322564   0   Uiso   1
A8   H  0.0459294359506  0.864884577614  0.974829985145   0   Uiso   1
A9   Sc  0.702615938932  0.884360562709  0.079973200803   0   Uiso   1
A10   Na  0.026607937469  0.540679308233  0.829973200803   0   Uiso   1
A11   H  0.350399119674  0.197077537875  0.18515558816   0   Uiso   1
A12   Sc  0.350599936006  0.196998053758  0.579973200803   0   Uiso   1
A13   Na  0.359941270802  0.874012641567  0.855535018612   0   Uiso   1
A14   Na  0.359941270802  0.874012641567  0.304411382994   0   Uiso   1
A15   Sc  0.00691868153054  0.216687309696  0.0799732008029   0   Uiso   1
A16   Na  0.693274604136  0.2073459749  0.355535018612   0   Uiso   1
A17   H  0.369792945235  0.520796083493  0.474605006635   0   Uiso   1
A18   H  0.702049542682  0.884602986674  0.474769060369   0   Uiso   1
A19   Sc  0.682926682993  0.560368564172  0.579973200803   0   Uiso   1
A20   Sc  0.0462971934076  0.86467130677  0.579973200803   0   Uiso   1
A21   H  0.702632779497  0.884640565578  0.685296120802   0   Uiso   1
A22   H  0.369869764574  0.521095902705  0.685384583828   0   Uiso   1
A23   H  0.00640606992321  0.216627817716  0.474356329433   0   Uiso   1
A24   H  0.683636075249  0.560458178581  0.18588054502   0   Uiso   1
A25   H  0.0452151529887  0.86527465081  0.185693151257   0   Uiso   1
A26   H  0.693074283492  0.2072468814  0.579696676331   0   Uiso   1
