data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.300000-0.660000-1.000000/CifFiles/0.762522.cif
_audit_creation_date              Sat Oct 23 13:56:28 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               2.5068503032
_cell_length_c               3.12412715104
_cell_angle_alpha            109.779894156
_cell_angle_beta             90.528569889
_cell_angle_gamma            89.9923714393
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  0.545714278459  0.226286303332  0.352604187166   0   Uiso   1
A2   H  0.0421802665762  0.899510993667  0.764367074435   0   Uiso   1
A3   Na  0.518553378786  0.0133401629341  0.0333024777341   0   Uiso   1
A4   Sc  0.522313695459  0.775237662965  0.468669414847   0   Uiso   1
A5   Na  0.0226327490886  0.212039535635  0.318691183381   0   Uiso   1
A6   Sc  0.0139321446973  0.450035801898  0.883266223063   0   Uiso   1
A7   H  0.0406367516793  0.99901439374  0.999395195184   0   Uiso   1
A8   H  0.497364273821  0.324808077615  0.586319102315   0   Uiso   1
