# 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\(2)               '
_cell_length_a                         17.05037
_cell_length_b                         8.52554
_cell_length_c                         11.92085
_cell_angle_alpha                      89.85606
_cell_angle_beta                       90.79970
_cell_angle_gamma                      90.26731
_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     0.078782      0.168878      0.416205     Biso  1.000000 O
   O2         1.0     0.312145      0.291746      0.322209     Biso  1.000000 O
   O3         1.0     0.058379      0.346482      0.579802     Biso  1.000000 O
   O4         1.0     0.215656      0.074789      0.324757     Biso  1.000000 O
   O5         1.0     0.353394      0.001858      0.283922     Biso  1.000000 O
   O6         1.0     0.477953      0.145108      0.565445     Biso  1.000000 O
   O7         1.0     0.068966      0.972806      0.234023     Biso  1.000000 O
   O8         1.0     0.463044      0.312678      0.389091     Biso  1.000000 O
   O9         1.0     0.086876      0.043982      0.035401     Biso  1.000000 O
   O10        1.0     0.321672      0.093619      0.477111     Biso  1.000000 O
   O11        1.0     0.467933      0.131578      0.149722     Biso  1.000000 O
   O12        1.0     0.088883      0.260874      0.184160     Biso  1.000000 O
   O13        1.0     0.590989      0.175122      0.428182     Biso  1.000000 O
   O14        1.0     0.802741      0.276436      0.322445     Biso  1.000000 O
   O15        1.0     0.554679      0.394138      0.547845     Biso  1.000000 O
   O16        1.0     0.715860      0.044556      0.325290     Biso  1.000000 O
   O17        1.0     0.855870      0.993724      0.283448     Biso  1.000000 O
   O18        1.0     0.971306      0.126060      0.559541     Biso  1.000000 O
   O19        1.0     0.572483      0.970142      0.243275     Biso  1.000000 O
   O20        1.0     0.961519      0.336513      0.406507     Biso  1.000000 O
   O21        1.0     0.590044      0.032270      0.045788     Biso  1.000000 O
   O22        1.0     0.819480      0.076062      0.476498     Biso  1.000000 O
   O23        1.0     0.963515      0.131441      0.144326     Biso  1.000000 O
   O24        1.0     0.595775      0.260603      0.192184     Biso  1.000000 O
   O25        1.0     0.915285      0.830503      0.579737     Biso  1.000000 O
   O26        1.0     0.682677      0.708354      0.691791     Biso  1.000000 O
   O27        1.0     0.929858      0.650678      0.417890     Biso  1.000000 O
   O28        1.0     0.782300      0.918952      0.674886     Biso  1.000000 O
   O29        1.0     0.645665      0.000936      0.714538     Biso  1.000000 O
   O30        1.0     0.522444      0.874636      0.444187     Biso  1.000000 O
   O31        1.0     0.927391      0.029783      0.765462     Biso  1.000000 O
   O32        1.0     0.531153      0.687185      0.612111     Biso  1.000000 O
   O33        1.0     0.914099      0.954336      0.964731     Biso  1.000000 O
   O34        1.0     0.675405      0.880670      0.524272     Biso  1.000000 O
   O35        1.0     0.535733      0.869300      0.862298     Biso  1.000000 O
   O36        1.0     0.911947      0.740690      0.814157     Biso  1.000000 O
   O37        1.0     0.408229      0.831841      0.571070     Biso  1.000000 O
   O38        1.0     0.182286      0.715980      0.672909     Biso  1.000000 O
   O39        1.0     0.450791      0.628949      0.430445     Biso  1.000000 O
   O40        1.0     0.282520      0.929876      0.675184     Biso  1.000000 O
   O41        1.0     0.145887      0.005722      0.716749     Biso  1.000000 O
   O42        1.0     0.024715      0.863010      0.436527     Biso  1.000000 O
   O43        1.0     0.432738      0.024182      0.760706     Biso  1.000000 O
   O44        1.0     0.028615      0.655130      0.591121     Biso  1.000000 O
   O45        1.0     0.411569      0.968709      0.961595     Biso  1.000000 O
   O46        1.0     0.176696      0.923457      0.522710     Biso  1.000000 O
   O47        1.0     0.036356      0.874137      0.851851     Biso  1.000000 O
   O48        1.0     0.410456      0.743066      0.817150     Biso  1.000000 O
   O49        1.0     0.166167      0.672565      0.076998     Biso  1.000000 O
   O50        1.0     0.931197      0.780575      0.179652     Biso  1.000000 O
   O51        1.0     0.193655      0.856644      0.919224     Biso  1.000000 O
   O52        1.0     0.035597      0.578171      0.176274     Biso  1.000000 O
   O53        1.0     0.900758      0.486536      0.215306     Biso  1.000000 O
   O54        1.0     0.776797      0.628710      0.943835     Biso  1.000000 O
   O55        1.0     0.182407      0.477112      0.262074     Biso  1.000000 O
   O56        1.0     0.786011      0.830349      0.102580     Biso  1.000000 O
   O57        1.0     0.162504      0.540492      0.461594     Biso  1.000000 O
   O58        1.0     0.930421      0.584121      0.022299     Biso  1.000000 O
   O59        1.0     0.164235      0.762081      0.315721     Biso  1.000000 O
   O60        1.0     0.666707      0.672798      0.083433     Biso  1.000000 O
   O61        1.0     0.439213      0.794083      0.173506     Biso  1.000000 O
   O62        1.0     0.695485      0.859681      0.926386     Biso  1.000000 O
   O63        1.0     0.535588      0.579971      0.174572     Biso  1.000000 O
   O64        1.0     0.397428      0.504608      0.217444     Biso  1.000000 O
   O65        1.0     0.276779      0.630905      0.940394     Biso  1.000000 O
   O66        1.0     0.284794      0.836157      0.097679     Biso  1.000000 O
   O67        1.0     0.429904      0.589014      0.022568     Biso  1.000000 O
   O68        1.0     0.288429      0.630783      0.358224     Biso  1.000000 O
   O69        1.0     0.335822      0.331959      0.924012     Biso  1.000000 O
   O70        1.0     0.562474      0.206962      0.823733     Biso  1.000000 O
   O71        1.0     0.307265      0.150970      0.082690     Biso  1.000000 O
   O72        1.0     0.466466      0.427116      0.823052     Biso  1.000000 O
   O73        1.0     0.605873      0.497977      0.799799     Biso  1.000000 O
   O74        1.0     0.724113      0.375061      0.066001     Biso  1.000000 O
   O75        1.0     0.318559      0.529307      0.735981     Biso  1.000000 O
   O76        1.0     0.712772      0.175829      0.904098     Biso  1.000000 O
   O77        1.0     0.337814      0.453093      0.537111     Biso  1.000000 O
   O78        1.0     0.562066      0.390029      0.986627     Biso  1.000000 O
   O79        1.0     0.705829      0.375221      0.644870     Biso  1.000000 O
   O80        1.0     0.336502      0.241644      0.688801     Biso  1.000000 O
   O81        1.0     0.833167      0.332661      0.924115     Biso  1.000000 O
   O82        1.0     0.065298      0.214590      0.825372     Biso  1.000000 O
   O83        1.0     0.805502      0.144987      0.080036     Biso  1.000000 O
   O84        1.0     0.965146      0.424353      0.822838     Biso  1.000000 O
   O85        1.0     0.101869      0.504693      0.781512     Biso  1.000000 O
   O86        1.0     0.223282      0.374609      0.057704     Biso  1.000000 O
   O87        1.0     0.817190      0.523586      0.734422     Biso  1.000000 O
   O88        1.0     0.217533      0.167574      0.902466     Biso  1.000000 O
   O89        1.0     0.823678      0.462951      0.530057     Biso  1.000000 O
   O90        1.0     0.070410      0.420013      0.976541     Biso  1.000000 O
   O91        1.0     0.212560      0.372611      0.644576     Biso  1.000000 O
   O92        1.0     0.831127      0.240112      0.678759     Biso  1.000000 O
   V1         1.0     0.375024      0.473776      0.386297     Biso  1.000000 V
   V2         1.0     0.125889      0.461562      0.112001     Biso  1.000000 V
   V3         1.0     0.867228      0.468064      0.382445     Biso  1.000000 V
   V4         1.0     0.624327      0.464870      0.108798     Biso  1.000000 V
   V5         1.0     0.617233      0.531319      0.630786     Biso  1.000000 V
   V6         1.0     0.875161      0.541434      0.886161     Biso  1.000000 V
   V7         1.0     0.123733      0.523549      0.611771     Biso  1.000000 V
   V8         1.0     0.373954      0.542431      0.886957     Biso  1.000000 V
   V9         1.0     0.875939      0.975868      0.113733     Biso  1.000000 V
   V10        1.0     0.123141      0.959036      0.385842     Biso  1.000000 V
   V11        1.0     0.376000      0.980655      0.114426     Biso  1.000000 V
   V12        1.0     0.621756      0.961765      0.397642     Biso  1.000000 V
   V13        1.0     0.624220      0.023935      0.889502     Biso  1.000000 V
   V14        1.0     0.374891      0.046624      0.612650     Biso  1.000000 V
   V15        1.0     0.124917      0.026832      0.885370     Biso  1.000000 V
   V16        1.0     0.873392      0.038955      0.613825     Biso  1.000000 V
   Li1        1.0     0.475612      0.328869      0.231731     Biso  1.000000 Li
   Li2        1.0     0.098614      0.771093      0.180190     Biso  1.000000 Li
   Li3        1.0     0.288837      0.409275      0.190155     Biso  1.000000 Li
   Li4        1.0     0.980162      0.324154      0.244079     Biso  1.000000 Li
   Li5        1.0     0.581635      0.799323      0.132839     Biso  1.000000 Li
   Li6        1.0     0.798998      0.400302      0.187694     Biso  1.000000 Li
   Li7        1.0     0.521442      0.670829      0.775633     Biso  1.000000 Li
   Li8        1.0     0.899245      0.234279      0.815455     Biso  1.000000 Li
   Li9        1.0     0.713775      0.581062      0.814379     Biso  1.000000 Li
   Li10       1.0     0.023916      0.678553      0.756369     Biso  1.000000 Li
   Li11       1.0     0.403117      0.227867      0.821075     Biso  1.000000 Li
   Li12       1.0     0.208885      0.601093      0.807488     Biso  1.000000 Li
   Li13       1.0     0.802872      0.775714      0.260515     Biso  1.000000 Li
   Li14       1.0     0.154402      0.271862      0.320446     Biso  1.000000 Li
   Li15       1.0     0.963841      0.907010      0.304755     Biso  1.000000 Li
   Li16       1.0     0.273178      0.830540      0.261982     Biso  1.000000 Li
   Li17       1.0     0.665964      0.254777      0.320663     Biso  1.000000 Li
   Li18       1.0     0.461405      0.913533      0.308362     Biso  1.000000 Li
   Li19       1.0     0.719860      0.178594      0.738586     Biso  1.000000 Li
   Li20       1.0     0.343621      0.735280      0.681499     Biso  1.000000 Li
   Li21       1.0     0.537785      0.081285      0.693573     Biso  1.000000 Li
   Li22       1.0     0.225227      0.177223      0.738838     Biso  1.000000 Li
   Li23       1.0     0.846172      0.727759      0.680418     Biso  1.000000 Li
   Li24       1.0     0.039722      0.102724      0.690974     Biso  1.000000 Li
   P1         1.0     0.302251      0.117053      0.353672     Biso  1.000000 P
   P2         1.0     0.016298      0.248142      0.489661     Biso  1.000000 P
   P3         1.0     0.053089      0.102080      0.144143     Biso  1.000000 P
   P4         1.0     0.800769      0.098851      0.353381     Biso  1.000000 P
   P5         1.0     0.519159      0.256398      0.482873     Biso  1.000000 P
   P6         1.0     0.557453      0.102096      0.153229     Biso  1.000000 P
   P7         1.0     0.695505      0.877797      0.650426     Biso  1.000000 P
   P8         1.0     0.976231      0.746019      0.506397     Biso  1.000000 P
   P9         1.0     0.946692      0.900667      0.853948     Biso  1.000000 P
   P10        1.0     0.195766      0.891087      0.645026     Biso  1.000000 P
   P11        1.0     0.478449      0.751510      0.515599     Biso  1.000000 P
   P12        1.0     0.446291      0.902004      0.855767     Biso  1.000000 P
   P13        1.0     0.948462      0.609224      0.145658     Biso  1.000000 P
   P14        1.0     0.231866      0.752813      0.009475     Biso  1.000000 P
   P15        1.0     0.198523      0.601811      0.354628     Biso  1.000000 P
   P16        1.0     0.448090      0.617881      0.145517     Biso  1.000000 P
   P17        1.0     0.733321      0.751430      0.013445     Biso  1.000000 P
   P18        1.0     0.550384      0.378660      0.860363     Biso  1.000000 P
   P19        1.0     0.269314      0.252445      0.990688     Biso  1.000000 P
   P20        1.0     0.302315      0.400453      0.646358     Biso  1.000000 P
   P21        1.0     0.052095      0.388911      0.853785     Biso  1.000000 P
   P22        1.0     0.767709      0.252994      0.992391     Biso  1.000000 P
   P23        1.0     0.796057      0.400889      0.642242     Biso  1.000000 P
   F1         1.0     0.774816      0.584601      0.315034     Biso  1.000000 F
