data_C:/Work/SAMLAIdsp/ReOptimization/5-1-1/0.350000-0.650000-1.000000/CifFiles/0.760587.cif
_audit_creation_date              Tue Apr 27 20:28:13 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               2.3672480854
_cell_angle_alpha            90.0000000836
_cell_angle_beta             90.000000048
_cell_angle_gamma            120
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  0.28761343422  0.145105678243  0.210188209438   0   Uiso   1
A2   H  0.847015802513  0.146571387276  0.210186124867   0   Uiso   1
A3   H  0.995783845943  0.00350674755161  0.414735662797   0   Uiso   1
A4   Sc  0.662450502047  0.336840093055  0.71018612497   0   Uiso   1
A5   Na  0.328860472991  0.666957351669  0.210186127695   0   Uiso   1
A6   H  0.852720784169  0.711674083224  0.210186125567   0   Uiso   1
A7   H  0.995783849141  0.00350674756771  0.00563658924036   0   Uiso   1
