data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.310000-0.480000-1.000000/CifFiles/0.768981.cif
_audit_creation_date              Wed Sep  1 19:13:44 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               2.08334737673
_cell_length_c               3.11858206558
_cell_angle_alpha            101.162872414
_cell_angle_beta             90
_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   Na  0.00172573573182  0.998826803285  0.997623168121   0   Uiso   1
A2   H  0.15067559586  0.269428104676  0.195732098934   0   Uiso   1
A3   Sc  0.00172573573182  0.837016050209  0.439269258856   0   Uiso   1
A4   H  0.340775386628  0.0360037966658  0.130095050989   0   Uiso   1
A5   H  0.840775386628  0.269100541587  0.200729207935   0   Uiso   1
A6   Na  0.501725735732  0.306277534968  0.333201090803   0   Uiso   1
A7   Sc  0.501725735732  0.468088288044  0.891555000068   0   Uiso   1
A8   H  0.65067559586  0.0356762335777  0.13509215999   0   Uiso   1
