data_C:/Work/SAMLAIdsp/ReOptimization/8-6-2/0.290000-0.390000-1.000000/CifFiles/0.788521.cif
_audit_creation_date              Fri Oct 22 10:29:54 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               2.01113494346
_cell_length_b               2.60623156644
_cell_length_c               2.64780040636
_cell_angle_alpha            90
_cell_angle_beta             90
_cell_angle_gamma            102.458562424
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  0.999889012983  0.999909178263  0.00297975161384   0   Uiso   1
A2   H  0.57271164844  0.245196967176  0.837619034197   0   Uiso   1
A3   H  0.346988424849  0.220251334215  0.337619034197   0   Uiso   1
A4   Na  0.624857840152  0.42720800233  0.649598296222   0   Uiso   1
A5   Sc  0.770583000269  0.951466676481  0.502306227279   0   Uiso   1
A6   H  0.737539349918  0.830262082952  0.0292418979188   0   Uiso   1
A7   H  0.928818886863  0.465334557826  0.494944362797   0   Uiso   1
A8   H  0.182160723371  0.635186218438  0.529241897919   0   Uiso   1
A9   Sc  0.14911707302  0.513981624909  0.00230622727947   0   Uiso   1
A10   Na  0.2838090308  0.404195570262  0.502306227279   0   Uiso   1
A11   H  0.346988424849  0.220251334215  0.666993420362   0   Uiso   1
A12   Na  0.635891042489  0.0612527311277  0.00230622727947   0   Uiso   1
A13   Na  0.294842233137  0.0382402990601  0.855014158337   0   Uiso   1
A14   H  0.57271164844  0.245196967176  0.166993420362   0   Uiso   1
A15   Na  0.294842233137  0.0382402990601  0.149598296222   0   Uiso   1
A16   Na  0.624857840152  0.42720800233  0.355014158337   0   Uiso   1
