data_C:/Work/SAMLAIdsp/ReOptimization/4-2-2/0.290000-0.660000-1.000000/CifFiles/0.761757.cif
_audit_creation_date              Sat Oct 23 13:54:56 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               2.49905488808
_cell_length_c               3.12441007618
_cell_angle_alpha            109.76186572
_cell_angle_beta             90.4399838218
_cell_angle_gamma            90
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  0.547278366948  0.227164681942  0.35268313332   0   Uiso   1
A2   H  0.156774279406  0.927397740614  0.826018054923   0   Uiso   1
A3   Na  0.523017896152  0.0152458950507  0.033815145912   0   Uiso   1
A4   Sc  0.52824218733  0.776617050736  0.469306496183   0   Uiso   1
A5   Na  0.0264438503624  0.213248238327  0.319399041235   0   Uiso   1
A6   Sc  0.0212195591843  0.451877082641  0.883907690964   0   Uiso   1
A7   H  0.00425740509193  0.000799964808141  0.999864170364   0   Uiso   1
A8   H  0.392694958265  0.301085845936  0.527186822147   0   Uiso   1
