data_PCOD5001196
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001196 R =  0.0132
Probable space group: P 4/M B M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   12
_cell_length_a         11.9496
_cell_length_b         11.9496
_cell_length_c         15.9435
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2276.60
_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      0.97683   0.27533  -0.00048
V2      0.02583   0.71828   0.00300
V3      0.71998   0.97480  -0.00139
V4      0.28197   0.01924  -0.00649
V5      0.52227   0.77690  -0.00339
V6      0.47696   0.22234  -0.00482
V7      0.77920   0.47550   0.00134
V8      0.22540   0.52034  -0.00085
V9      0.83831   0.13090   0.15927
V10     -0.83618  -0.13655   0.15665
V11     -0.12982   0.83845   0.15553
V12      0.13585  -0.84582   0.15520
V13     -0.33911   0.63577  -0.15905
V14      1.34182   0.36432  -0.16443
V15      0.63670   1.34104  -0.16121
V16      0.36810  -0.34077  -0.16163
V17     -0.84041  -0.13645  -0.16157
V18      0.83859   0.13207  -0.15825
V19      0.13355  -0.84164  -0.16241
V20     -0.13565   0.83994  -0.15534
V21      1.33822   0.36401   0.15651
V22     -0.33975   0.63278   0.15892
V23      0.36643  -0.34234   0.15793
V24      0.63152   1.33780   0.15768
O1      0.92146   0.41826   0.00138
O2      0.87423   0.23740   0.08022
O3      0.87254   0.24022  -0.08028
O4      1.08455   0.25948   0.08023
O5      1.08370   0.25642  -0.08158
O6      0.08294   0.57665  -0.00579
O7     -0.07669   0.72332   0.08893
O8     -0.08741   0.74650  -0.07143
O9      0.13101   0.74954   0.08300
O10      0.12539   0.76365  -0.07753
O11      0.57702   0.91963   0.00436
O12      0.82948   0.89724   0.05382
O13      0.74498   0.87453  -0.08687
O14      0.73721   1.08184   0.08044
O15      0.73443   1.08436  -0.08111
O16      0.42282   0.07905  -0.00238
O17      0.25948  -0.08855   0.07348
O18      0.26829  -0.08694  -0.08846
O19      0.23927   0.12079   0.07340
O20      0.24379   0.12350  -0.08576
O21      0.62697   0.74853  -0.08481
O22      0.62485   0.73194   0.07478
O23      0.41664   0.76574  -0.08637
O24      0.41480   0.75587   0.07663
O25      0.37575   0.25387  -0.08784
O26      0.37250   0.26302   0.07328
O27      0.58637   0.23766  -0.08437
O28      0.58289   0.23814   0.07751
O29      0.75646   0.58531  -0.07671
O30      0.76612   0.58042   0.08461
O31      0.74182   0.37434  -0.08047
O32      0.74106   0.37141   0.08058
O33      0.24600   0.41337  -0.08160
O34      0.23203   0.41409   0.08168
O35      0.26569   0.62367  -0.07981
O36      0.25619   0.62335   0.08142
O37      0.72747   0.22748   0.19500
O38      0.98827   0.13770   0.18674
O39      0.84569  -0.01707   0.19326
O40     -0.72411  -0.22838   0.19598
O41     -0.98376  -0.14458   0.18916
O42     -0.84095   0.01005   0.19205
O43     -0.23671   0.73871   0.19230
O44      0.23464  -0.73898   0.19333
O45     -0.22316   0.72505  -0.19564
O46     -0.34818   0.48863  -0.19279
O47     -0.48478   0.64915  -0.19487
O48      1.35307   0.51257  -0.19589
O49      1.22790   0.27042  -0.19927
O50      1.48996   0.35210  -0.19589
O51      0.73325   1.23130  -0.19825
O52      0.26413  -0.23822  -0.19918
O53     -0.98898  -0.15180  -0.19042
O54     -0.85376   0.01079  -0.19489
O55      0.98510   0.14742  -0.19322
O56      0.84957  -0.01474  -0.19230
O57      1.35349   0.51032   0.19057
O58      1.48407   0.34464   0.19143
O59     -0.35659   0.48514   0.19042
O60     -0.48658   0.65097   0.19211
#
#_symmetry_space_group_name_H-M  P 4/M B M
#_symmetry_Int_Tables_number  127
#
#   Coordination Sequence :
#
# PCOD5001196 V2O5            R =  0.0132  127
#   2
#   8 16
#    5  12  20  29  39  45  52  62  70  77
#    5  13  22  31  39  47  56  63  71  80
#
#_framework_density   10.54
#
