data_PCOD5001012
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001012 R =  0.0103
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    9
_cell_length_a         14.5326
_cell_length_b         14.5326
_cell_length_c         15.3961
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2815.96
_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      0.29168   0.94112  -0.00998
V2      0.05873   0.34823  -0.00075
V3      0.65014   0.70167   0.00449
V4      0.05034   0.70118  -0.00357
V5      0.64927   0.94071   0.00634
V6      0.29877   0.34897  -0.00446
V7      0.41489  -0.41364  -0.11269
V8      0.41513   0.82191  -0.11156
V9     -0.82367  -0.41337  -0.11121
V10      0.41064  -0.41413   0.11274
V11      0.40890   0.82443   0.11308
V12     -0.82968  -0.41606   0.11377
V13      0.08077  -0.07815   0.10743
V14      0.08432   0.15659   0.11079
V15     -0.15367  -0.07906   0.11464
V16      0.07287  -0.08422  -0.11686
V17      0.07815   0.15480  -0.11444
V18     -0.16064  -0.08040  -0.11074
O1      0.19167   0.79986  -0.01345
O2      0.37302   0.91841  -0.08718
O3      0.34212   0.90003   0.08251
O4      0.21598   0.96501   0.07235
O5      0.21144   0.95596  -0.09495
O6      0.20104   0.39354  -0.00486
O7      0.04027   0.25003   0.08154
O8      0.03847   0.25220  -0.08585
O9      0.08080   0.44924  -0.08163
O10      0.08819   0.44116   0.08877
O11      0.60464   0.79862   0.00372
O12      0.55120   0.62676  -0.07948
O13      0.54966   0.62903   0.08792
O14      0.74783   0.78347   0.08717
O15      0.74448   0.78234  -0.08049
O16      0.03621   0.78453   0.07816
O17      0.02989   0.77783  -0.08832
O18      0.07712   0.62473  -0.08388
O19      0.09061   0.64755   0.08695
O20      0.55018   0.91813  -0.07667
O21      0.55233   0.91106   0.09273
O22      0.74923   0.96147   0.08785
O23      0.74502   0.96173  -0.07949
O24      0.22091   0.25341   0.08040
O25      0.21656   0.25113  -0.08715
O26      0.37344   0.44817  -0.08773
O27      0.37055   0.44961   0.07957
O28      0.39028  -0.38981  -0.00029
O29      0.27640  -0.45125  -0.13519
O30      0.45596  -0.27520  -0.13691
O31      0.38855   0.77568   0.00124
O32      0.27621   0.72424  -0.13609
O33     -0.77985  -0.38995   0.00208
O34      0.27266  -0.45272   0.13722
O35      0.44685  -0.27665   0.13838
O36      0.27467   0.71905   0.14302
O37      0.12400   0.05902   0.13678
O38     -0.05522  -0.11840   0.13886
O39      0.05339  -0.05664  -0.00452
O40     -0.05331   0.05890   0.13815
O41      0.05880   0.10917  -0.00164
O42     -0.11044  -0.05745   0.00102
O43      0.11412   0.05451  -0.14246
O44     -0.06504  -0.12182  -0.14051
O45     -0.06124   0.05701  -0.13667
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Coordination Sequence :
#
# PCOD5001012 V2O5            R =  0.0103  187
#   3
#   6  6  6
#    5   9   9  14  16  24  32  31  41   0
#    5  10  10  12  20  24  32  34  30   0
#    5  10  12  14  20  24  32  36  36   0
#
#_framework_density    6.39
#
