data_C:/Work/SAMLAIdsp/ReOptimization/8-4-1/0.250000-0.350000-1.000000/CifFiles/0.788699.cif
_audit_creation_date              Wed Apr 14 17:31:18 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               2.02071139878
_cell_length_b               2.09869433232
_cell_length_c               2.06575368859
_cell_angle_alpha            105.806706119
_cell_angle_beta             109.87412446
_cell_angle_gamma            110.839849175
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  0.00255577263957  0.399064045555  0.603083126536   0   Uiso   1
A2   H  0.776618543013  0.364775672507  0.372981585102   0   Uiso   1
A3   Na  0.182956994401  0.225238927987  0.616492551009   0   Uiso   1
A4   H  0.00257969361832  0.676072244722  0.679749350088   0   Uiso   1
A5   H  0.78541035603  0.0410582808161  0.0410786773181   0   Uiso   1
A6   Sc  0.393983064335  0.720061163185  0.322080901927   0   Uiso   1
A7   H  0.0114045328462  0.00792701363323  0.0196518412202   0   Uiso   1
A8   H  0.0113475856568  0.0753466538639  0.271180218752   0   Uiso   1
A9   Na  0.180946398104  0.0181219750526  0.830907829513   0   Uiso   1
A10   Na  0.605009134268  0.214883398384  0.0276692528451   0   Uiso   1
A11   H  0.776561595823  0.432195312738  0.624509962634   0   Uiso   1
A12   Na  0.607019730566  0.422000351318  0.813253974341   0   Uiso   1
A13   H  0.785386435051  0.764050081649  0.964412453766   0   Uiso   1
