data_PCOD5001029
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001029 R =  0.0046
Probable space group: P -6 C 2
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   12
_cell_length_a         20.1917
_cell_length_b         20.1917
_cell_length_c          7.2313
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2553.24
_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      0.49535   0.51439   0.00001
V2      0.49042   0.98196  -0.00072
V3      0.01243   0.50130   0.00517
V4      0.49329   0.51292   0.50021
V5      0.49039   0.98304   0.49976
V6      0.01275   0.50013   0.50470
V7      0.38835  -0.39187   0.00144
V8      0.39265   0.78424   0.00354
V9     -0.78380  -0.38822  -0.00061
V10      0.39026  -0.39081   0.50142
V11      0.39219   0.78428   0.50378
V12     -0.78298  -0.38935   0.49954
V13     -0.16366   0.32889  -0.00025
V14     -0.33824  -0.50004   0.00179
V15      0.49754   0.16082  -0.00102
V16     -0.16146   0.32775   0.50038
V17     -0.33917  -0.49996   0.50175
V18      0.49607   0.16066   0.49914
V19     -0.33343   0.15307   0.49856
V20      0.48075   0.33288   0.49937
V21     -0.16051  -0.49798   0.50208
V22     -0.33268   0.15137  -0.00105
V23      0.48152   0.33296  -0.00033
V24     -0.15977  -0.49530   0.00216
O1      0.50540   0.51383   0.25041
O2      0.46121   0.41167  -0.00565
O3      0.46519   0.58562   0.02095
O4      0.48289   0.51307  -0.24949
O5      0.59301   0.53284  -0.02915
O6      0.47845   0.97865   0.24956
O7      0.47066   0.88328  -0.00145
O8      0.46839   1.05931  -0.01412
O9      0.50345   0.98642  -0.25054
O10      0.59215   1.05168   0.02367
O11      0.00238   0.50511   0.25492
O12     -0.06177   0.40045   0.00790
O13     -0.06049   0.52841  -0.02811
O14      0.02187   0.49645  -0.24508
O15      0.11341   0.57377   0.02333
O16      0.45930   0.41045   0.50626
O17      0.46733   0.58727   0.48040
O18      0.59127   0.53183   0.53037
O19      0.41435   0.88356   0.52142
O20      0.46676   1.05924   0.51264
O21      0.59165   1.05320   0.47444
O22     -0.06006   0.39900   0.49732
O23     -0.06129   0.52608   0.53545
O24      0.11388   0.57110   0.48057
O25      0.37418  -0.40355   0.25173
O26      0.28926  -0.41547  -0.03037
O27      0.41728  -0.29095   0.02748
O28      0.40423  -0.37947  -0.24845
O29      0.38762   0.79046   0.25350
O30      0.39701   0.77836  -0.24647
O31      0.29102   0.71233  -0.00162
O32     -0.77448  -0.39155   0.24957
O33     -0.79278  -0.38576  -0.25053
O34      0.29060  -0.41572   0.53146
O35      0.41763  -0.29030   0.47823
O36      0.29098   0.71149   0.50515
O37     -0.16299   0.31629   0.24966
O38     -0.23367   0.22747  -0.02964
O39     -0.18758   0.40420   0.03149
O40     -0.16190   0.34126  -0.25007
O41     -0.33933  -0.48708   0.25160
O42     -0.23804  -0.47472   0.01427
O43     -0.33833  -0.51322  -0.24835
O44     -0.41654  -0.59873   0.02521
O45      0.48290   0.15203   0.24892
O46      0.49691   0.25123   0.00428
O47      0.59612   0.18103   0.02952
O48      0.51098   0.16957  -0.25097
O49     -0.26197   0.25451   0.51465
O50     -0.18731   0.40185   0.47100
O51     -0.24047  -0.47990   0.48812
O52     -0.41698  -0.59887   0.47572
O53      0.49376   0.25001   0.49446
O54      0.59453   0.18165   0.46741
O55     -0.31802   0.15729   0.24895
O56     -0.34757   0.14758   0.74888
O57      0.46950   0.32762   0.24950
O58      0.49244   0.33826   0.74963
O59     -0.14548  -0.48230   0.25258
O60     -0.17500  -0.51152   0.75227
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Coordination Sequence :
#
# PCOD5001029 V2O5            R =  0.0046  188
#   3
#   6  6 12
#    5  12  22  34  48  68  92 120   0   0
#    5  12  22  36  54  72  92 120   0   0
#    5  12  21  31  44  62  88 120   0   0
#
#_framework_density    9.40
#
