data_C:/Work/SAMLAIdsp/ReOptimization/12-1-1/0.250000-0.550000-1.000000/CifFiles/0.796895.cif
_audit_creation_date              Wed Apr 14 12:18:23 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               2
_cell_angle_alpha            72.8929731713
_cell_angle_beta             72.8929731713
_cell_angle_gamma            72.8929731713
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  0.00163780613526  0.00225741827596  0.00182017955953   0   Uiso   1
A2   H  0.206407230931  0.207461181828  0.629360791909   0   Uiso   1
A3   H  0.533491230216  0.00721272993182  0.217744935304   0   Uiso   1
A4   H  0.790181372338  0.00195820492757  0.213078771487   0   Uiso   1
A5   H  0.00152845929432  0.791203551944  0.213616631988   0   Uiso   1
A6   H  0.206516318044  0.41880483342  0.417957166812   0   Uiso   1
A7   H  0.00604176213726  0.00721272993182  0.745194403383   0   Uiso   1
A8   H  0.201410100397  0.675131600112  0.413113273563   0   Uiso   1
A9   H  0.673960632318  0.202581068191  0.413113273563   0   Uiso   1
A10   Sc  0.603725931267  0.604896899062  0.815429104434   0   Uiso   1
A11   Na  0.103725931267  0.104896899062  0.315429104434   0   Uiso   1
A12   H  0.00604176213733  0.534662198011  0.217744935304   0   Uiso   1
A13   H  0.417447850497  0.20751890777  0.417986989132   0   Uiso   1
A14   H  0.201410100397  0.202581068191  0.885663805484   0   Uiso   1
