data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.500000-0.650000-1.000000/CifFiles/0.753043.cif
_audit_creation_date              Tue Apr 27 17:12:11 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               2.73753842383
_cell_length_c               3.10291186292
_cell_angle_alpha            90
_cell_angle_beta             90
_cell_angle_gamma            93.2465042648
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  0.514068162593  0.0126143995062  0.19755576281   0   Uiso   1
A2   H  0.000400707480206  0.998054387686  0.393707036039   0   Uiso   1
A3   Sc  0.517443518238  0.217916332121  0.69755576281   0   Uiso   1
A4   Sc  0.0392833932557  0.499663131748  0.19755576281   0   Uiso   1
A5   Na  0.0426587489011  0.704965064362  0.69755576281   0   Uiso   1
A6   H  0.000400707480221  0.998054387686  0.00140448958149   0   Uiso   1
A7   H  0.556326204014  0.719525076183  0.893707036039   0   Uiso   1
A8   H  0.556326204013  0.719525076183  0.501404489582   0   Uiso   1
