data_PCOD5001063
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001063 R =  0.0142
Probable space group: P 63/M C M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   18
_cell_length_a         19.3127
_cell_length_b         19.3127
_cell_length_c          9.3987
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3035.86
_symmetry_space_group_name_H-M   "P 1"
_symmetry_Int_Tables_number  1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1      0.43609  -0.01036   0.24747
V2     -0.00301   0.44539   0.26348
V3      0.54926   0.55055   0.25829
V4      0.55057  -0.00764   0.76128
V5     -0.00426   0.55783   0.76165
V6      0.45231   0.44139   0.74493
V7      0.62518  -0.00445   0.25321
V8     -0.00638   0.62316   0.25318
V9     -0.62709  -0.63184   0.23435
V10     -0.63161  -0.00519  -0.25289
V11      0.00939  -0.61849  -0.24653
V12      0.62561   0.63029  -0.24473
V13     -0.72833  -0.10413   0.06142
V14      0.10719  -0.60948   0.06920
V15      0.60321   0.71859   0.06679
V16      0.71622   0.10591   0.56633
V17     -0.11034   0.61230   0.56993
V18     -0.63206  -0.72877   0.54819
V19     -0.10071  -0.72419   0.44495
V20     -0.62160   0.09727   0.43435
V21      0.72163   0.62294   0.43995
V22      0.10293   0.72017  -0.05154
V23      0.63998  -0.09385  -0.06170
V24     -0.72034  -0.61427  -0.07794
V25      0.71415   0.11094  -0.05223
V26     -0.10465   0.62536  -0.06268
V27     -0.63433  -0.73360  -0.08285
V28     -0.73552  -0.10947   0.43603
V29      0.10599  -0.61741   0.43883
V30      0.61605   0.72271   0.43538
V31      0.09796   0.72044   0.57103
V32      0.62122  -0.10174   0.56787
V33     -0.71210  -0.60624   0.55225
V34     -0.10166  -0.71796   0.06229
V35     -0.61998   0.10395   0.06070
V36      0.72330   0.63363   0.07719
O1      0.53488   0.00166   0.28007
O2      0.37172  -0.08251   0.11259
O3      0.44858   0.06376   0.38255
O4      0.36448  -0.08527   0.37345
O5      0.44705   0.06750   0.12077
O6     -0.00501   0.53328   0.19566
O7      0.07379   0.45914   0.13276
O8     -0.07750   0.37688   0.39205
O9      0.07177   0.45294   0.39400
O10     -0.07639   0.38183   0.12866
O11      0.53827   0.61677   0.12960
O12      0.61954   0.54794   0.38910
O13      0.54299   0.61915   0.38789
O14      0.62222   0.55482   0.12704
O15      0.47805   0.44626   0.20678
O16      0.61169   0.06680   0.62457
O17      0.54276  -0.08285   0.63268
O18      0.55951  -0.07382   0.89284
O19      0.61002   0.07210   0.88925
O20      0.46010  -0.00345   0.80064
O21     -0.07979   0.54040   0.62597
O22      0.07205   0.61884   0.63045
O23      0.07019   0.61704   0.89741
O24     -0.07939   0.54857   0.89073
O25     -0.00975   0.46362   0.71893
O26      0.53762   0.53883   0.69193
O27      0.44911   0.36480   0.62287
O28      0.39154   0.45666   0.61128
O29      0.38523   0.45120   0.87297
O30      0.44760   0.36678   0.87305
O31      0.67373   0.07350   0.38786
O32      0.63002  -0.07274   0.12476
O33      0.66857   0.07622   0.12312
O34      0.59794  -0.08082   0.38990
O35     -0.08321   0.60217   0.38783
O36      0.07607   0.68523   0.13187
O37     -0.08203   0.60830   0.12035
O38      0.06685   0.67196   0.39549
O39     -0.64366  -0.71224   0.35911
O40     -0.68904  -0.61530   0.10548
O41     -0.61846  -0.69596   0.09986
O42     -0.67374  -0.60055   0.37175
O43     -0.69168  -0.08194  -0.12170
O44     -0.60978   0.07071  -0.11702
O45     -0.61197   0.07315  -0.38213
O46     -0.68592  -0.08028  -0.38950
O47      0.08607  -0.58858  -0.10973
O48     -0.06832  -0.66539  -0.11040
O49     -0.06655  -0.67793  -0.37795
O50      0.08444  -0.61245  -0.37338
O51      0.59386   0.67878  -0.11342
O52      0.68523   0.61706  -0.10671
O53      0.68701   0.61614  -0.37701
O54      0.60987   0.68911  -0.38066
O55     -0.76256  -0.12559   0.24614
O56     -0.70156   0.00020   0.08657
O57     -0.82834  -0.17709   0.00083
O58      0.12779  -0.62493   0.25198
O59      0.00349  -0.69089   0.08623
O60      0.18856  -0.62029  -0.00690
O61      0.61658   0.75388   0.25099
O62      0.69236   0.70963   0.08520
O63      0.59727   0.80195  -0.00802
O64      0.69739   0.00335   0.58922
O65      0.73781   0.12315   0.75837
O66      0.80672   0.17957   0.46920
O67     -0.00720   0.69178   0.60220
O68     -0.20694   0.59412   0.50402
O69     -0.14177   0.61603   0.75280
O70     -0.70306  -0.69466   0.58663
O71     -0.61278  -0.80846   0.49281
O72     -0.64558  -0.76602   0.73167
O73      0.00321  -0.69857   0.41488
O74     -0.11413  -0.74659   0.25285
O75     -0.70587  -0.00403   0.41018
O76     -0.63218   0.11970   0.25041
O77      0.69583   0.70005   0.39938
O78      0.75508   0.62332   0.25767
O79      0.00120   0.70366  -0.06052
O80      0.11660   0.74786  -0.23966
O81      0.70765   0.01365  -0.08147
O82      0.64346  -0.11728  -0.24911
O83     -0.70626  -0.69975  -0.11376
O84     -0.74759  -0.61281  -0.26417
O85      0.80676   0.20770  -0.03123
O86     -0.18726   0.63617   0.00553
O87     -0.60250  -0.80534  -0.03704
O88     -0.82609  -0.17333   0.54093
O89      0.20819  -0.59050   0.48529
O90      0.64114   0.82189   0.49858
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Coordination Sequence :
#
# PCOD5001063 V2O5            R =  0.0142  193
#   3
#   6  6 24
#    5  10  28  40  70 102 127 186 225 276
#    5  14  22  46  70  96 141 170 239 282
#    5  12  25  39  69  99 130 175 224 276
#
#_framework_density   11.86
#
