# 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                         8.51674
_cell_length_b                         7.96199
_cell_length_c                         15.81650
_cell_angle_alpha                      90
_cell_angle_beta                       120.83910
_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
   Cl1        1.0     0.612504      0.224567      0.874202     Biso  1.000000 Cl
   Cl2        1.0     0.387496      0.775433      0.125798     Biso  1.000000 Cl
   Cl3        1.0     0.387496      0.724567      0.625798     Biso  1.000000 Cl
   Cl4        1.0     0.612504      0.275433      0.374202     Biso  1.000000 Cl
   N1         1.0     0.526968      0.833122      0.846109     Biso  1.000000 N
   N2         1.0     0.473032      0.166878      0.153891     Biso  1.000000 N
   N3         1.0     0.473032      0.333122      0.653891     Biso  1.000000 N
   N4         1.0     0.526968      0.666878      0.346109     Biso  1.000000 N
   C1         1.0     0.705467      0.743228      0.912283     Biso  1.000000 C
   C2         1.0     0.294533      0.256772      0.087717     Biso  1.000000 C
   C3         1.0     0.294533      0.243228      0.587717     Biso  1.000000 C
   C4         1.0     0.705467      0.756772      0.412283     Biso  1.000000 C
   C5         1.0     0.841182      0.796354      0.881496     Biso  1.000000 C
   C6         1.0     0.158818      0.203646      0.118504     Biso  1.000000 C
   C7         1.0     0.158818      0.296354      0.618504     Biso  1.000000 C
   C8         1.0     0.841182      0.703646      0.381496     Biso  1.000000 C
   C9         1.0     0.776285      0.783035      0.020129     Biso  1.000000 C
   C10        1.0     0.223715      0.216965      0.979871     Biso  1.000000 C
   C11        1.0     0.223715      0.283035      0.479871     Biso  1.000000 C
   C12        1.0     0.776285      0.716965      0.520129     Biso  1.000000 C
   C13        1.0     0.369920      0.801258      0.862825     Biso  1.000000 C
   C14        1.0     0.630080      0.198742      0.137175     Biso  1.000000 C
   C15        1.0     0.630080      0.301258      0.637175     Biso  1.000000 C
   C16        1.0     0.369920      0.698742      0.362825     Biso  1.000000 C
   C17        1.0     0.315546      0.616763      0.848147     Biso  1.000000 C
   C18        1.0     0.684454      0.383237      0.151853     Biso  1.000000 C
   C19        1.0     0.684454      0.116763      0.651853     Biso  1.000000 C
   C20        1.0     0.315546      0.883237      0.348147     Biso  1.000000 C
   C21        1.0     0.212179      0.915111      0.792786     Biso  1.000000 C
   C22        1.0     0.787821      0.084889      0.207214     Biso  1.000000 C
   C23        1.0     0.787821      0.415111      0.707214     Biso  1.000000 C
   C24        1.0     0.212179      0.584889      0.292786     Biso  1.000000 C
   H1         1.0     0.553743      0.963849      0.853154     Biso  1.000000 H
   H2         1.0     0.446257      0.036151      0.146846     Biso  1.000000 H
   H3         1.0     0.446257      0.463849      0.646846     Biso  1.000000 H
   H4         1.0     0.553743      0.536151      0.353154     Biso  1.000000 H
   H5         1.0     0.482996      0.800862      0.772230     Biso  1.000000 H
   H6         1.0     0.517004      0.199138      0.227770     Biso  1.000000 H
   H7         1.0     0.517004      0.300862      0.727770     Biso  1.000000 H
   H8         1.0     0.482996      0.699138      0.272230     Biso  1.000000 H
   H9         1.0     0.417852      0.837871      0.939297     Biso  1.000000 H
   H10        1.0     0.582148      0.162129      0.060703     Biso  1.000000 H
   H11        1.0     0.582148      0.337871      0.560703     Biso  1.000000 H
   H12        1.0     0.417852      0.662129      0.439297     Biso  1.000000 H
   H13        1.0     0.428063      0.532557      0.896767     Biso  1.000000 H
   H14        1.0     0.571937      0.467443      0.103233     Biso  1.000000 H
   H15        1.0     0.571937      0.032557      0.603233     Biso  1.000000 H
   H16        1.0     0.428063      0.967443      0.396767     Biso  1.000000 H
   H17        1.0     0.265407      0.578596      0.771718     Biso  1.000000 H
   H18        1.0     0.734593      0.421404      0.228282     Biso  1.000000 H
   H19        1.0     0.734593      0.078596      0.728282     Biso  1.000000 H
   H20        1.0     0.265407      0.921404      0.271718     Biso  1.000000 H
   H21        1.0     0.205051      0.598978      0.863761     Biso  1.000000 H
   H22        1.0     0.794949      0.401022      0.136239     Biso  1.000000 H
   H23        1.0     0.794949      0.098978      0.636239     Biso  1.000000 H
   H24        1.0     0.205051      0.901022      0.363761     Biso  1.000000 H
   H25        1.0     0.252982      0.047756      0.805555     Biso  1.000000 H
   H26        1.0     0.747018      0.952244      0.194445     Biso  1.000000 H
   H27        1.0     0.747018      0.547756      0.694445     Biso  1.000000 H
   H28        1.0     0.252982      0.452244      0.305555     Biso  1.000000 H
   H29        1.0     0.096716      0.897693      0.804335     Biso  1.000000 H
   H30        1.0     0.903284      0.102307      0.195665     Biso  1.000000 H
   H31        1.0     0.903284      0.397693      0.695665     Biso  1.000000 H
   H32        1.0     0.096716      0.602307      0.304335     Biso  1.000000 H
   H33        1.0     0.166344      0.883675      0.715845     Biso  1.000000 H
   H34        1.0     0.833656      0.116325      0.284155     Biso  1.000000 H
   H35        1.0     0.833656      0.383675      0.784155     Biso  1.000000 H
   H36        1.0     0.166344      0.616325      0.215845     Biso  1.000000 H
   H37        1.0     0.676507      0.608120      0.898400     Biso  1.000000 H
   H38        1.0     0.323493      0.391880      0.101600     Biso  1.000000 H
   H39        1.0     0.323493      0.108120      0.601600     Biso  1.000000 H
   H40        1.0     0.676507      0.891880      0.398400     Biso  1.000000 H
   H41        1.0     0.686185      0.736708      0.045616     Biso  1.000000 H
   H42        1.0     0.313815      0.263292      0.954384     Biso  1.000000 H
   H43        1.0     0.313815      0.236708      0.454384     Biso  1.000000 H
   H44        1.0     0.686185      0.763292      0.545616     Biso  1.000000 H
   H45        1.0     0.794116      0.919259      0.032769     Biso  1.000000 H
   H46        1.0     0.205884      0.080741      0.967231     Biso  1.000000 H
   H47        1.0     0.205884      0.419259      0.467231     Biso  1.000000 H
   H48        1.0     0.794116      0.580741      0.532769     Biso  1.000000 H
   H49        1.0     0.910763      0.723873      0.065221     Biso  1.000000 H
   H50        1.0     0.089237      0.276127      0.934779     Biso  1.000000 H
   H51        1.0     0.089237      0.223873      0.434779     Biso  1.000000 H
   H52        1.0     0.910763      0.776127      0.565221     Biso  1.000000 H
   H53        1.0     0.788316      0.768220      0.803483     Biso  1.000000 H
   H54        1.0     0.211684      0.231780      0.196517     Biso  1.000000 H
   H55        1.0     0.211684      0.268220      0.696517     Biso  1.000000 H
   H56        1.0     0.788316      0.731780      0.303483     Biso  1.000000 H
   H57        1.0     0.971075      0.729630      0.926585     Biso  1.000000 H
   H58        1.0     0.028925      0.270370      0.073415     Biso  1.000000 H
   H59        1.0     0.028925      0.229630      0.573415     Biso  1.000000 H
   H60        1.0     0.971075      0.770370      0.426585     Biso  1.000000 H
   H61        1.0     0.868745      0.931836      0.893492     Biso  1.000000 H
   H62        1.0     0.131255      0.068164      0.106508     Biso  1.000000 H
   H63        1.0     0.131255      0.431836      0.606508     Biso  1.000000 H
   H64        1.0     0.868745      0.568164      0.393492     Biso  1.000000 H
