data_PCOD5001035
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001035 R =  0.0120
Probable space group: P -6 2 M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   12
_cell_length_a         11.9858
_cell_length_b         11.9858
_cell_length_c         17.8016
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2214.73
_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      0.83134   0.00282   0.00767
V2     -0.01548   0.81747   0.00569
V3      0.16351   0.15305   0.00601
V4      0.54221   0.01182   0.00702
V5      0.00701   0.54018  -0.00383
V6     -0.55006  -0.55185   0.00263
V7     -0.17236   0.00106   0.20814
V8     -0.00995  -0.17889   0.20878
V9      0.17018   0.15532   0.20601
V10     -0.17558  -0.00639  -0.19643
V11     -0.00561  -0.17498  -0.19848
V12      0.16680   0.16626  -0.19806
V13     -0.35598   0.15295   0.17723
V14     -0.17442  -0.50953   0.16262
V15      0.50102   0.33630   0.16693
V16     -0.34293   0.15642  -0.16275
V17     -0.16507  -0.51057  -0.17219
V18      0.49672   0.32350  -0.16317
V19      0.16023  -0.34666  -0.17170
V20     -0.50625  -0.16529  -0.16044
V21      0.34923   0.50329  -0.17055
V22      0.14999  -0.35049   0.16936
V23     -0.51062  -0.17103   0.17481
V24      0.32329   0.48836   0.17174
O1      0.71067   0.05192   0.00964
O2      1.00011   0.12194  -0.00819
O3      0.86093   0.03394   0.10814
O4      0.81525  -0.01784  -0.09421
O5      0.86939  -0.12614   0.01237
O6      0.04955   0.70865   0.00531
O7      0.11627   0.98384  -0.00153
O8      0.00716   0.83468   0.10697
O9     -0.01926   0.81882  -0.09646
O10      0.12954   0.13238   0.10624
O11      0.18154   0.16813  -0.09583
O12      0.32885   0.27985   0.01982
O13      0.58356   0.13231   0.08098
O14      0.59119   0.13285  -0.06780
O15      0.51057  -0.11289  -0.06255
O16      0.50809  -0.11139   0.07872
O17     -0.12093   0.49993   0.06525
O18     -0.10503   0.53461  -0.07631
O19      0.13476   0.59531  -0.07461
O20      0.12109   0.57892   0.07436
O21     -0.45833  -0.57682   0.07676
O22     -0.47977  -0.60992  -0.06802
O23     -0.65082  -0.54630  -0.07323
O24     -0.63262  -0.50762   0.07278
O25     -0.13050  -0.12756   0.20195
O26      0.00233   0.09951   0.22915
O27     -0.23978   0.11007   0.21245
O28     -0.33934  -0.12017   0.18256
O29      0.12619  -0.01407   0.21395
O30     -0.13267  -0.34729   0.19417
O31      0.10714  -0.23531   0.20957
O32      0.33425   0.20565   0.17716
O33      0.20414   0.32167   0.19712
O34     -0.13156  -0.13161  -0.20227
O35     -0.00429   0.11766  -0.19025
O36     -0.22018   0.11859  -0.19343
O37     -0.34774  -0.12922  -0.19594
O38      0.11823  -0.00506  -0.19589
O39     -0.12499  -0.34695  -0.19734
O40      0.11643  -0.22376  -0.19271
O41      0.33585   0.20612  -0.19977
O42      0.21835   0.33794  -0.19141
O43     -0.47906  -0.01064   0.20344
O44     -0.46320   0.21349   0.20334
O45     -0.22814   0.31792   0.15962
O46     -0.01473  -0.47643   0.19320
O47     -0.33470  -0.55023   0.19709
O48      0.44770   0.44862   0.19748
O49     -0.46902  -0.00498  -0.19020
O50     -0.45320   0.20996  -0.19464
O51     -0.21736   0.32257  -0.14653
O52     -0.00186  -0.47445  -0.19680
O53     -0.33418  -0.55411  -0.18041
O54      0.45648   0.44194  -0.19894
O55      0.32266  -0.21531  -0.15163
O56      0.22870  -0.44944  -0.19323
O57     -0.54815  -0.32950  -0.13659
O58      0.31832  -0.22107   0.17533
O59      0.20400  -0.46402   0.19528
O60     -0.55348  -0.34033   0.17861
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD5001035 V2O5            R =  0.0120  189
#   4
#   3  3  6 12
#    5  10  16  32  45  58  71  78  97   0
#    5  12  26  34  51  56  79  80 105   0
#    5  12  24  39  54  67  76  97 102   0
#    5  13  27  40  50  68  79  92 102   0
#
#_framework_density   10.84
#
