data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.300000-0.460000-1.000000/CifFiles/0.773388.cif
_audit_creation_date              Thu Oct  7 01:11:43 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               3.17145616087
_cell_angle_alpha            90
_cell_angle_beta             100.543564013
_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   Sc  0.464270086288  0.500445630117  0.87910297331   0   Uiso   1
A2   H  0.260573267242  0.850445630117  0.177090860798   0   Uiso   1
A3   H  0.0363562248168  0.650445630117  0.12753759604   0   Uiso   1
A4   Sc  0.83265940577  0.000445630117371  0.425525483528   0   Uiso   1
A5   H  0.260573267242  0.150445630117  0.177090860798   0   Uiso   1
A6   Na  0.298819180102  0.50044973918  0.308871120122   0   Uiso   1
A7   H  0.0363562248168  0.350445630117  0.12753759604   0   Uiso   1
A8   Na  0.99809954943  0.000444199360784  0.995747958931   0   Uiso   1
