data_C:/Work/SAMLAIdsp/ReOptimization/2-1-1/0.500000-0.700000-1.000000/CifFiles/0.765177.cif
_audit_creation_date              Sun Apr 11 19:59:50 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               2.01563372427
_cell_length_b               2.01563372427
_cell_length_c               2.73810531017
_cell_angle_alpha            68.4033067437
_cell_angle_beta             68.4033067437
_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  0.588253244298  0.591419462077  0.234307878887   0   Uiso   1
A2   Sc  0.794300498457  0.797466716236  0.616166116409   0   Uiso   1
A3   Na  0.294300498457  0.297466716236  0.116166116409   0   Uiso   1
A4   H  0.000347752616499  0.00351397039556  0.99802435393   0   Uiso   1
