################################################################################
#                                                                              #
#                                   SAINT                                      #
#    Surface and Interface Toolkit for the Materials Chemistry Community       #
#                           saint.chem.ucl.ac.uk                               #
#                                                                              #
################################################################################
data_input

_audit_creation_method             'Generated using SAINT'

_cell_length_a           5.589000
_cell_length_b           5.589000
_cell_length_c           4.694700
_cell_angle_alpha       90.000000
_cell_angle_beta        90.000000
_cell_angle_gamma       90.000000

_symmetry_cell_setting               'triclinic'
_symmetry_space_group_name_H-M       'P 1'      
_symmetry_Int_Tables_number           1         

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C    C1         0.00000000      0.50000000      0.32830000      1.00000000
C    C1         0.50000000      0.00000000      0.67170000      1.00000000
O    O1         0.00000000      0.50000000      0.59630000      1.00000000
O    O1         0.50000000      0.00000000      0.40370000      1.00000000
N    N1         0.14470000      0.64470000      0.17840000      1.00000000
N    N1         0.64470000      0.85530000      0.82160000      1.00000000
N    N1         0.85530000      0.35530000      0.17840000      1.00000000
N    N1         0.35530000      0.14470000      0.82160000      1.00000000
H    H1         0.25520000      0.75520000      0.28450000      1.00000000
H    H1         0.75520000      0.74480000      0.71550000      1.00000000
H    H1         0.74480000      0.24480000      0.28450000      1.00000000
H    H1         0.24480000      0.25520000      0.71550000      1.00000000
H    H2         0.14280000      0.64280000      0.96610000      1.00000000
H    H2         0.64280000      0.85720000      0.03390000      1.00000000
H    H2         0.85720000      0.35720000      0.96610000      1.00000000
H    H2         0.35720000      0.14280000      0.03390000      1.00000000
