data_C:/Work/SAMLAIdsp/ReOptimization/10-2-1/0.290000-0.460000-1.000000/CifFiles/0.790202.cif
_audit_creation_date              Fri Oct 22 15:11:59 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               2.03352421927
_cell_angle_alpha            100.834009328
_cell_angle_beta             100.834009328
_cell_angle_gamma            101.070503557
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  0.727151723934  0.0735832132154  0.963675283141   0   Uiso   1
A2   H  0.244150547188  0.0434692843994  0.222386707263   0   Uiso   1
A3   H  0.999182604095  0.987585113906  0.998066241052   0   Uiso   1
A4   Na  0.012194633153  0.320799475861  0.877206092004   0   Uiso   1
A5   H  0.0575398364293  0.232493761069  0.22291704059   0   Uiso   1
A6   H  0.346612692842  0.332608258467  0.756345921726   0   Uiso   1
A7   Sc  0.672902013864  0.66009209515  0.377206092004   0   Uiso   1
A8   Na  0.333609394576  0.999384714438  0.877206092004   0   Uiso   1
A9   H  0.618652303795  0.246600977084  0.790736900866   0   Uiso   1
A10   H  0.08639313193  0.714341805219  0.963675283141   0   Uiso   1
A11   H  0.259410895799  0.60584238508  0.790736900866   0   Uiso   1
A12   H  0.101645117974  0.276705806995  0.53202162656   0   Uiso   1
A13   H  0.288273675697  0.0876990521718  0.531499117599   0   Uiso   1
