data_C:/Work/SAMLAIdsp/ReOptimization/16-3-2/0.340000-0.450000-1.000000/CifFiles/0.769635.cif
_audit_creation_date              Wed Sep  1 21:28:37 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               2.0005511546
_cell_length_b               2.6415367909
_cell_length_c               3.17290435797
_cell_angle_alpha            96.5862822832
_cell_angle_beta             108.376239303
_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  0.759266141984  0.521177313583  0.396992338515   0   Uiso   1
A2   H  0.727780366983  0.153638665825  0.996814971693   0   Uiso   1
A3   H  0.302298184794  0.122963539574  0.14072441186   0   Uiso   1
A4   H  0.836471984938  0.441632717258  0.203566246639   0   Uiso   1
A5   H  0.562607904676  0.595860976643  0.198566256193   0   Uiso   1
A6   H  0.261954167127  0.472307843509  0.0596568064722   0   Uiso   1
A7   H  0.0369104825998  0.294596491283  0.100898811996   0   Uiso   1
A8   H  0.0016444472452  0.999410406439  0.00181496213972   0   Uiso   1
A9   H  0.414158856133  0.682076914295  0.36425596951   0   Uiso   1
A10   Sc  0.938427301898  0.0218175184667  0.41279286104   0   Uiso   1
A11   Na  0.382413154478  0.383018811205  0.3007645662   0   Uiso   1
A12   H  0.0996145839188  0.516113918632  0.398022528551   0   Uiso   1
A13   H  0.108759586028  0.595662811881  0.20347527277   0   Uiso   1
A14   Na  0.282126175961  0.797635691541  0.100190609166   0   Uiso   1
A15   H  0.804986209937  0.0740940694989  0.803388879818   0   Uiso   1
A16   Na  0.181839197444  0.212252571877  0.899616652132   0   Uiso   1
A17   H  0.464637768002  0.07915746445  0.802358689781   0   Uiso   1
A18   H  0.150093495789  0.913194468787  0.836125248822   0   Uiso   1
A19   H  0.455492765893  0.999608571201  0.996905945562   0   Uiso   1
A20   H  0.527563666376  0.299021834022  0.099866934621   0   Uiso   1
A21   Sc  0.625825050024  0.573453864616  0.787588357292   0   Uiso   1
