data_C:/Work/SAMLAIdsp/ReOptimization/13-2-1/0.450000-0.600000-1.000000/CifFiles/0.751416.cif
_audit_creation_date              Sun Apr 11 23:40:59 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               2.74255257727
_cell_length_b               2.74255257727
_cell_length_c               2.74255257727
_cell_angle_alpha            60
_cell_angle_beta             60
_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   Na  0.742681591249  0.748757314218  0.750536543384   0   Uiso   1
A2   Na  0.244072834807  0.250077153523  0.255995579979   0   Uiso   1
A3   H  0.324285633666  0.0033460740751  0.671281309365   0   Uiso   1
A4   H  0.996124194771  0.00334607407514  0.999442748259   0   Uiso   1
A5   H  0.667962755877  0.33150751297  0.999442748259   0   Uiso   1
A6   H  0.996124194771  0.675184635181  0.999442748259   0   Uiso   1
A7   H  0.996124194771  0.675184635181  0.327604187154   0   Uiso   1
A8   Sc  0.496124194771  0.503346074075  0.49944274826   0   Uiso   1
A9   H  0.996124194771  0.331507512969  0.671281309365   0   Uiso   1
A10   H  0.996124194771  0.33150751297  0.999442748259   0   Uiso   1
A11   H  0.667962755877  0.00334607407513  0.327604187154   0   Uiso   1
A12   H  0.324285633666  0.675184635181  0.999442748259   0   Uiso   1
A13   H  0.996124194771  0.00334607407508  0.671281309365   0   Uiso   1
A14   H  0.667962755877  0.00334607407511  0.999442748259   0   Uiso   1
A15   H  0.996124194771  0.00334607407513  0.327604187154   0   Uiso   1
A16   H  0.324285633666  0.00334607407512  0.999442748259   0   Uiso   1
