# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_chemical_name_common                  'XYZ		'
_cell_length_a                         8.49730
_cell_length_b                         8.54132
_cell_length_c                         8.42265
_cell_angle_alpha                      90
_cell_angle_beta                       118.78979
_cell_angle_gamma                      90
_space_group_name_H-M_alt              'P 1'
_space_group_IT_number                 1

loop_
_space_group_symop_operation_xyz
   'x, y, z'

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   I1         1.0     0.362821      0.205363      0.640419     Biso  1.000000 I
   I2         1.0     0.637179      0.705363      0.359580     Biso  1.000000 I
   N1         1.0     0.515400      0.296807      0.318734     Biso  1.000000 N
   N2         1.0     0.484600      0.796807      0.681266     Biso  1.000000 N
   C1         1.0     0.687059      0.205793      0.372066     Biso  1.000000 C
   C2         1.0     0.312941      0.705792      0.627933     Biso  1.000000 C
   C3         1.0     0.820112      0.248942      0.567337     Biso  1.000000 C
   C4         1.0     0.179888      0.748942      0.432663     Biso  1.000000 C
   C5         1.0     0.760233      0.240173      0.242426     Biso  1.000000 C
   C6         1.0     0.239767      0.740173      0.757574     Biso  1.000000 C
   C7         1.0     0.357365      0.268554      0.132371     Biso  1.000000 C
   C8         1.0     0.642635      0.768554      0.867629     Biso  1.000000 C
   C9         1.0     0.293219      0.099765      0.112831     Biso  1.000000 C
   C10        1.0     0.706780      0.599764      0.887168     Biso  1.000000 C
   C11        1.0     0.210322      0.385547      0.103959     Biso  1.000000 C
   C12        1.0     0.789678      0.885546      0.896040     Biso  1.000000 C
   H1         1.0     0.547300      0.416750      0.330624     Biso  1.000000 H
   H2         1.0     0.452700      0.916750      0.669375     Biso  1.000000 H
   H3         1.0     0.473400      0.273578      0.415256     Biso  1.000000 H
   H4         1.0     0.526600      0.773577      0.584743     Biso  1.000000 H
   H5         1.0     0.651352      0.081211      0.365110     Biso  1.000000 H
   H6         1.0     0.348648      0.581211      0.634890     Biso  1.000000 H
   H7         1.0     0.765103      0.223093      0.658833     Biso  1.000000 H
   H8         1.0     0.234897      0.723093      0.341167     Biso  1.000000 H
   H9         1.0     0.944546      0.182091      0.610863     Biso  1.000000 H
   H10        1.0     0.055455      0.682091      0.389137     Biso  1.000000 H
   H11        1.0     0.854224      0.374120      0.577888     Biso  1.000000 H
   H12        1.0     0.145776      0.874120      0.422112     Biso  1.000000 H
   H13        1.0     0.670222      0.200746      0.103476     Biso  1.000000 H
   H14        1.0     0.329778      0.700746      0.896523     Biso  1.000000 H
   H15        1.0     0.785015      0.366295      0.239762     Biso  1.000000 H
   H16        1.0     0.214985      0.866295      0.760237     Biso  1.000000 H
   H17        1.0     0.889282      0.179460      0.291451     Biso  1.000000 H
   H18        1.0     0.110718      0.679460      0.708548     Biso  1.000000 H
   H19        1.0     0.405607      0.292561      0.034867     Biso  1.000000 H
   H20        1.0     0.594393      0.792561      0.965133     Biso  1.000000 H
   H21        1.0     0.247287      0.073167      0.211651     Biso  1.000000 H
   H22        1.0     0.752713      0.573167      0.788348     Biso  1.000000 H
   H23        1.0     0.179681      0.084041      0.976123     Biso  1.000000 H
   H24        1.0     0.820319      0.584041      0.023877     Biso  1.000000 H
   H25        1.0     0.396774      0.014243      0.130372     Biso  1.000000 H
   H26        1.0     0.603226      0.514243      0.869627     Biso  1.000000 H
   H27        1.0     0.098104      0.372462      0.966035     Biso  1.000000 H
   H28        1.0     0.901896      0.872462      0.033964     Biso  1.000000 H
   H29        1.0     0.159809      0.364157      0.200209     Biso  1.000000 H
   H30        1.0     0.840190      0.864157      0.799791     Biso  1.000000 H
   H31        1.0     0.259410      0.506679      0.120460     Biso  1.000000 H
   H32        1.0     0.740590      0.006679      0.879539     Biso  1.000000 H
