data_C:/Work/SAMLAIdsp/ReOptimization/12-1-1/0.200000-0.350000-1.000000/CifFiles/0.810788.cif
_audit_creation_date              Thu Apr 15 00:50:49 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               2
_cell_angle_alpha            66.6159485887
_cell_angle_beta             60
_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   H  0.71684760517  0.0866677870471  0.14238378423   0   Uiso   1
A2   H  0.188415933078  0.0808047855064  0.555665363125   0   Uiso   1
A3   H  0.996391517076  0.00519337860107  0.00215031581287   0   Uiso   1
A4   H  0.0556409035887  0.212405450423  0.398770899007   0   Uiso   1
A5   Sc  0.773526544245  0.708442904084  0.764158901266   0   Uiso   1
A6   H  0.188138361191  0.49980820111  0.136658190084   0   Uiso   1
A7   H  0.351956006429  0.917127418917  0.391939598215   0   Uiso   1
A8   Na  0.373657394956  0.208442904083  0.264158901267   0   Uiso   1
A9   H  0.194215447669  0.204480357744  0.129546903526   0   Uiso   1
A10   H  0.473297371097  0.33021802112  0.385934018303   0   Uiso   1
A11   H  0.556258436778  0.411797302314  0.501394838694   0   Uiso   1
A12   H  0.830205483321  0.330218021119  0.385934018302   0   Uiso   1
A13   H  0.351851641194  0.336574230233  0.972857786704   0   Uiso   1
A14   H  0.0737557173927  0.0866677870474  0.142383784231   0   Uiso   1
