data_PCOD5001019
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001019 R =  0.0051
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    7
_cell_length_a         20.2622
_cell_length_b         20.2622
_cell_length_c          3.6471
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1296.75
_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      0.56029   0.42857   0.50407
V2      0.55939   0.12504   0.51405
V3     -0.12919   0.44783   0.49471
V4     -0.33515   0.33050   0.50413
V5      0.38190  -0.04589   0.51122
V6      0.03460   0.42767   0.49922
V7     -0.42300  -0.38962   0.50830
V8      0.05367  -0.38948   0.48585
V9     -0.44640  -0.05158   0.52150
V10      0.39474   0.44433   0.51102
V11      0.22404  -0.22961   0.49440
V12      0.23019   0.46367   0.49579
V13     -0.46482  -0.23451   0.51823
V14      0.33108  -0.33059   0.50408
O1      0.46216   0.40938   0.50788
O2      0.63278   0.40021   0.50410
O3      0.56020   0.42851   1.00458
O4      0.59579   0.53109   0.50647
O5      0.45812   0.05370   0.51093
O6      0.62614   0.22754   0.50887
O7      0.58410   0.04985   0.51741
O8      0.55944   0.12496   1.01394
O9     -0.23116   0.37880   0.50011
O10     -0.06268   0.41155   0.49704
O11     -0.04898   0.54512   0.49051
O12     -0.12903   0.44765   0.99492
O13     -0.33507   0.33059   1.00433
O14      0.28439  -0.12603   0.50374
O15      0.45416  -0.07460   0.51401
O16      0.38172  -0.04592   1.01113
O17      0.13256   0.44611   0.49703
O18      0.07096   0.53040   0.49222
O19      0.03439   0.42762   0.99910
O20     -0.44524  -0.31288   0.51250
O21     -0.42279  -0.38955   1.00827
O22     -0.52544  -0.45784   0.50983
O23      0.12012  -0.28683   0.49072
O24      0.05348  -0.38925   0.98625
O25     -0.48086  -0.15377   0.51832
O26     -0.44639  -0.05145   1.02080
O27      0.32725   0.47934   0.50355
O28      0.39475   0.44422   1.01061
O29      0.27628  -0.28140   0.49924
O30      0.22417  -0.22935   0.99471
O31      0.26732   0.56634   0.49905
O32      0.22982   0.46278   0.99591
O33     -0.56752  -0.30058   0.51038
O34     -0.46462  -0.23441   1.01784
O35      0.33124  -0.33050   1.00399
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Coordination Sequence :
#
# PCOD5001019 V2O5            R =  0.0051  187
#   5
#   3  1  6  3  1
#    5  12  23  39   0   0   0   0   0   0
#    5  14  26  41   0   0   0   0   0   0
#    5  12  22  35   0   0   0   0   0   0
#    5  14  24  33   0   0   0   0   0   0
#    5  14  23  29   0   0   0   0   0   0
#
#_framework_density   10.80
#
