data_C:/Work/SAMLAIdsp/ReOptimization/18-1-1/0.250000-0.500000-1.000000/CifFiles/0.790979.cif
_audit_creation_date              Wed Apr 14 13:12:04 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            90
_cell_angle_beta             90
_cell_angle_gamma            111.42673693
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  0.798107758844  0.45510984871  0.506686476177   0   Uiso   1
A2   H  0.0656740208261  0.187543586727  0.506686476177   0   Uiso   1
A3   H  0.798107758844  0.45510984871  0.819148512217   0   Uiso   1
A4   H  0.0656740208262  0.187543586727  0.819148512217   0   Uiso   1
A5   H  0.252543655073  0.255809160688  0.998703318292   0   Uiso   1
A6   H  0.460576046548  0.205853814348  0.162917494197   0   Uiso   1
A7   H  0.816417986464  0.850011874432  0.162917494197   0   Uiso   1
A8   H  0.198786782421  0.0544308251322  0.162917494197   0   Uiso   1
A9   H  0.997408446866  0.000673952480468  0.327131670102   0   Uiso   1
A10   H  0.252543655073  0.255809160687  0.327131670102   0   Uiso   1
A11   H  0.664994997248  0.588222610305  0.162917494197   0   Uiso   1
A12   Na  0.93146951746  0.320902464895  0.162720520292   0   Uiso   1
A13   H  0.866373332804  0.641979482957  0.998703318292   0   Uiso   1
A14   H  0.403205733122  0.43679962109  0.162917494197   0   Uiso   1
A15   H  0.997408446866  0.000673952480537  0.998703318292   0   Uiso   1
A16   H  0.611238124597  0.38684427475  0.998703318292   0   Uiso   1
A17   H  0.0473637932058  0.792641561006  0.162917494197   0   Uiso   1
A18   H  0.866373332804  0.641979482957  0.327131670103   0   Uiso   1
A19   Sc  0.431890889835  0.821326717719  0.662917494197   0   Uiso   1
A20   H  0.611238124597  0.38684427475  0.327131670102   0   Uiso   1
