data_C:/Work/SAMLAIdsp/ReOptimization/2-2-2/0.300000-0.500000-1.000000/CifFiles/0.763813.cif
_audit_creation_date              Mon Apr 12 00:47:07 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               3.31392984625
_cell_angle_alpha            89.3372999733
_cell_angle_beta             72.4368645012
_cell_angle_gamma            88.9018865582
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  0.716645909295  0.495201033055  0.549604562918   0   Uiso   1
A2   H  0.530779272059  0.591551844477  0.955973846547   0   Uiso   1
A3   Na  0.323028177872  0.0304450759388  0.354653677112   0   Uiso   1
A4   Sc  0.000225531663098  0.000272147041358  0.00141546903678   0   Uiso   1
A5   Na  0.393843263086  0.465028104158  0.196366354844   0   Uiso   1
A6   H  0.186092168899  0.903921335619  0.595046185409   0   Uiso   1
