# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2018

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

# CRYSTAL DATA

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

data_VESTA_phase_1


_chemical_name_common                  '�3\O12\P3\V2-2x1x1\(3)               '
_cell_length_a                         16.99802
_cell_length_b                         8.59042
_cell_length_c                         11.83691
_cell_angle_alpha                      90.35694
_cell_angle_beta                       90.76678
_cell_angle_gamma                      89.96799
_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
   O1         1.0     0.089970      0.169794      0.431417     Biso  1.000000 O
   O2         1.0     0.314294      0.289800      0.320969     Biso  1.000000 O
   O3         1.0     0.049950      0.368397      0.576431     Biso  1.000000 O
   O4         1.0     0.216304      0.078315      0.323281     Biso  1.000000 O
   O5         1.0     0.354142      0.001952      0.281820     Biso  1.000000 O
   O6         1.0     0.476434      0.122725      0.566080     Biso  1.000000 O
   O7         1.0     0.070127      0.976207      0.235529     Biso  1.000000 O
   O8         1.0     0.464314      0.302649      0.393554     Biso  1.000000 O
   O9         1.0     0.087094      0.045622      0.034462     Biso  1.000000 O
   O10        1.0     0.322253      0.090689      0.476832     Biso  1.000000 O
   O11        1.0     0.461765      0.129440      0.135358     Biso  1.000000 O
   O12        1.0     0.086418      0.261799      0.186253     Biso  1.000000 O
   O13        1.0     0.593701      0.175774      0.445393     Biso  1.000000 O
   O14        1.0     0.812789      0.288251      0.335289     Biso  1.000000 O
   O15        1.0     0.536749      0.380599      0.574400     Biso  1.000000 O
   O16        1.0     0.711394      0.086222      0.313686     Biso  1.000000 O
   O17        1.0     0.852505      0.003181      0.289464     Biso  1.000000 O
   O18        1.0     0.976114      0.124862      0.563326     Biso  1.000000 O
   O19        1.0     0.565791      0.978044      0.233664     Biso  1.000000 O
   O20        1.0     0.965466      0.314804      0.398651     Biso  1.000000 O
   O21        1.0     0.590503      0.050588      0.034482     Biso  1.000000 O
   O22        1.0     0.801437      0.070374      0.482117     Biso  1.000000 O
   O23        1.0     0.962778      0.126034      0.143561     Biso  1.000000 O
   O24        1.0     0.583891      0.264074      0.187041     Biso  1.000000 O
   O25        1.0     0.908467      0.829496      0.565590     Biso  1.000000 O
   O26        1.0     0.951766      0.632955      0.420588     Biso  1.000000 O
   O27        1.0     0.529306      0.871060      0.438645     Biso  1.000000 O
   O28        1.0     0.914878      0.019170      0.763120     Biso  1.000000 O
   O29        1.0     0.543899      0.689729      0.605064     Biso  1.000000 O
   O30        1.0     0.910394      0.940691      0.963883     Biso  1.000000 O
   O31        1.0     0.540552      0.877071      0.846824     Biso  1.000000 O
   O32        1.0     0.912741      0.731344      0.808004     Biso  1.000000 O
   O33        1.0     0.415662      0.825688      0.570319     Biso  1.000000 O
   O34        1.0     0.183066      0.711337      0.679963     Biso  1.000000 O
   O35        1.0     0.457199      0.623081      0.428847     Biso  1.000000 O
   O36        1.0     0.286288      0.913924      0.674306     Biso  1.000000 O
   O37        1.0     0.149107      0.002176      0.713592     Biso  1.000000 O
   O38        1.0     0.026238      0.874297      0.438535     Biso  1.000000 O
   O39        1.0     0.428297      0.022614      0.765657     Biso  1.000000 O
   O40        1.0     0.031705      0.681583      0.603796     Biso  1.000000 O
   O41        1.0     0.417082      0.940169      0.965367     Biso  1.000000 O
   O42        1.0     0.181589      0.904625      0.520657     Biso  1.000000 O
   O43        1.0     0.032822      0.885539      0.843022     Biso  1.000000 O
   O44        1.0     0.418345      0.733575      0.810146     Biso  1.000000 O
   O45        1.0     0.162409      0.667963      0.068152     Biso  1.000000 O
   O46        1.0     0.930330      0.783712      0.182754     Biso  1.000000 O
   O47        1.0     0.195403      0.862654      0.920434     Biso  1.000000 O
   O48        1.0     0.035405      0.580876      0.177576     Biso  1.000000 O
   O49        1.0     0.898782      0.491094      0.214577     Biso  1.000000 O
   O50        1.0     0.778085      0.626705      0.947668     Biso  1.000000 O
   O51        1.0     0.182656      0.478567      0.262385     Biso  1.000000 O
   O52        1.0     0.781278      0.835858      0.101667     Biso  1.000000 O
   O53        1.0     0.162449      0.552020      0.462538     Biso  1.000000 O
   O54        1.0     0.932847      0.591431      0.021456     Biso  1.000000 O
   O55        1.0     0.791686      0.623208      0.350124     Biso  1.000000 O
   O56        1.0     0.167925      0.764060      0.311282     Biso  1.000000 O
   O57        1.0     0.663068      0.672921      0.074834     Biso  1.000000 O
   O58        1.0     0.431920      0.786479      0.181200     Biso  1.000000 O
   O59        1.0     0.697038      0.854105      0.916286     Biso  1.000000 O
   O60        1.0     0.534884      0.583499      0.176701     Biso  1.000000 O
   O61        1.0     0.398223      0.496443      0.215559     Biso  1.000000 O
   O62        1.0     0.277024      0.630555      0.935599     Biso  1.000000 O
   O63        1.0     0.671681      0.482010      0.281647     Biso  1.000000 O
   O64        1.0     0.283007      0.824728      0.099779     Biso  1.000000 O
   O65        1.0     0.674592      0.600711      0.480856     Biso  1.000000 O
   O66        1.0     0.430628      0.589567      0.021964     Biso  1.000000 O
   O67        1.0     0.290596      0.627585      0.358718     Biso  1.000000 O
   O68        1.0     0.671956      0.775428      0.312158     Biso  1.000000 O
   O69        1.0     0.337486      0.330641      0.925483     Biso  1.000000 O
   O70        1.0     0.568260      0.211920      0.817252     Biso  1.000000 O
   O71        1.0     0.303411      0.134456      0.071905     Biso  1.000000 O
   O72        1.0     0.468701      0.423203      0.822029     Biso  1.000000 O
   O73        1.0     0.607458      0.499916      0.778254     Biso  1.000000 O
   O74        1.0     0.724394      0.371862      0.067978     Biso  1.000000 O
   O75        1.0     0.319879      0.520850      0.734709     Biso  1.000000 O
   O76        1.0     0.718319      0.175917      0.900967     Biso  1.000000 O
   O77        1.0     0.338950      0.447062      0.535324     Biso  1.000000 O
   O78        1.0     0.575291      0.412677      0.974846     Biso  1.000000 O
   O79        1.0     0.709139      0.361366      0.621647     Biso  1.000000 O
   O80        1.0     0.333353      0.233923      0.685781     Biso  1.000000 O
   O81        1.0     0.837767      0.332007      0.931724     Biso  1.000000 O
   O82        1.0     0.061775      0.209752      0.818300     Biso  1.000000 O
   O83        1.0     0.805435      0.142189      0.082386     Biso  1.000000 O
   O84        1.0     0.963127      0.421306      0.820058     Biso  1.000000 O
   O85        1.0     0.101961      0.499098      0.783678     Biso  1.000000 O
   O86        1.0     0.224465      0.370822      0.060053     Biso  1.000000 O
   O87        1.0     0.802771      0.518533      0.742017     Biso  1.000000 O
   O88        1.0     0.214884      0.177947      0.895521     Biso  1.000000 O
   O89        1.0     0.843478      0.472453      0.548196     Biso  1.000000 O
   O90        1.0     0.067929      0.406265      0.976531     Biso  1.000000 O
   O91        1.0     0.211402      0.373306      0.640469     Biso  1.000000 O
   O92        1.0     0.831279      0.237604      0.682106     Biso  1.000000 O
   V1         1.0     0.378517      0.470742      0.386108     Biso  1.000000 V
   V2         1.0     0.124538      0.459616      0.111753     Biso  1.000000 V
   V3         1.0     0.878726      0.469647      0.388474     Biso  1.000000 V
   V4         1.0     0.624510      0.463068      0.117058     Biso  1.000000 V
   V5         1.0     0.621331      0.514438      0.604670     Biso  1.000000 V
   V6         1.0     0.874735      0.539447      0.888644     Biso  1.000000 V
   V7         1.0     0.123211      0.528663      0.613068     Biso  1.000000 V
   V8         1.0     0.376729      0.539259      0.885300     Biso  1.000000 V
   V9         1.0     0.874204      0.974064      0.115249     Biso  1.000000 V
   V10        1.0     0.127401      0.960025      0.385903     Biso  1.000000 V
   V11        1.0     0.373791      0.971418      0.111885     Biso  1.000000 V
   V12        1.0     0.623317      0.970588      0.379522     Biso  1.000000 V
   V13        1.0     0.629496      0.027501      0.884063     Biso  1.000000 V
   V14        1.0     0.374886      0.036216      0.613518     Biso  1.000000 V
   V15        1.0     0.125502      0.029150      0.883292     Biso  1.000000 V
   V16        1.0     0.874545      0.044578      0.603822     Biso  1.000000 V
   Li1        1.0     0.467244      0.314160      0.231402     Biso  1.000000 Li
   Li2        1.0     0.099510      0.771964      0.178134     Biso  1.000000 Li
   Li3        1.0     0.287966      0.415146      0.192318     Biso  1.000000 Li
   Li4        1.0     0.973495      0.318843      0.235315     Biso  1.000000 Li
   Li5        1.0     0.598459      0.774955      0.181010     Biso  1.000000 Li
   Li6        1.0     0.790074      0.409424      0.200140     Biso  1.000000 Li
   Li7        1.0     0.530281      0.676461      0.763962     Biso  1.000000 Li
   Li8        1.0     0.899754      0.228560      0.818666     Biso  1.000000 Li
   Li9        1.0     0.709789      0.568294      0.827579     Biso  1.000000 Li
   Li10       1.0     0.035609      0.686563      0.767240     Biso  1.000000 Li
   Li11       1.0     0.404197      0.229622      0.817236     Biso  1.000000 Li
   Li12       1.0     0.213205      0.581027      0.804722     Biso  1.000000 Li
   Li13       1.0     0.789271      0.812491      0.262074     Biso  1.000000 Li
   Li14       1.0     0.154759      0.274304      0.321227     Biso  1.000000 Li
   Li15       1.0     0.963823      0.917796      0.305228     Biso  1.000000 Li
   Li16       1.0     0.281754      0.818945      0.263506     Biso  1.000000 Li
   Li17       1.0     0.648851      0.276626      0.323694     Biso  1.000000 Li
   Li18       1.0     0.461131      0.914080      0.307746     Biso  1.000000 Li
   Li19       1.0     0.714905      0.180125      0.728376     Biso  1.000000 Li
   Li20       1.0     0.349486      0.722073      0.675868     Biso  1.000000 Li
   Li21       1.0     0.542133      0.062730      0.695469     Biso  1.000000 Li
   Li22       1.0     0.219094      0.182791      0.732526     Biso  1.000000 Li
   Li23       1.0     0.868961      0.668164      0.659474     Biso  1.000000 Li
   Li24       1.0     0.037210      0.069606      0.695924     Biso  1.000000 Li
   P1         1.0     0.303153      0.117256      0.352860     Biso  1.000000 P
   P2         1.0     0.020136      0.247369      0.491720     Biso  1.000000 P
   P3         1.0     0.053180      0.102440      0.144562     Biso  1.000000 P
   P4         1.0     0.796731      0.114017      0.355617     Biso  1.000000 P
   P5         1.0     0.516432      0.246146      0.492819     Biso  1.000000 P
   P6         1.0     0.551802      0.105893      0.141740     Biso  1.000000 P
   P7         1.0     0.981400      0.752734      0.507238     Biso  1.000000 P
   P8         1.0     0.941634      0.894328      0.849995     Biso  1.000000 P
   P9         1.0     0.198794      0.881613      0.645480     Biso  1.000000 P
   P10        1.0     0.486451      0.749097      0.511220     Biso  1.000000 P
   P11        1.0     0.449601      0.893907      0.852331     Biso  1.000000 P
   P12        1.0     0.947941      0.613329      0.147397     Biso  1.000000 P
   P13        1.0     0.230645      0.749396      0.006669     Biso  1.000000 P
   P14        1.0     0.199894      0.604976      0.354190     Biso  1.000000 P
   P15        1.0     0.447574      0.615824      0.146693     Biso  1.000000 P
   P16        1.0     0.730888      0.751755      0.011282     Biso  1.000000 P
   P17        1.0     0.701016      0.616662      0.358758     Biso  1.000000 P
   P18        1.0     0.555475      0.384079      0.851160     Biso  1.000000 P
   P19        1.0     0.269040      0.250904      0.987607     Biso  1.000000 P
   P20        1.0     0.302040      0.393736      0.643732     Biso  1.000000 P
   P21        1.0     0.050050      0.382664      0.851506     Biso  1.000000 P
   P22        1.0     0.769805      0.252646      0.994941     Biso  1.000000 P
   P23        1.0     0.797504      0.396740      0.643191     Biso  1.000000 P
   F1         1.0     0.654093      0.008349      0.716309     Biso  1.000000 F
