data_PCOD5001050
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001050 R =  0.0121
Probable space group: P -6 2 M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   12
_cell_length_a         16.5077
_cell_length_b         16.5077
_cell_length_c          8.0652
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1903.34
_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      0.29699   0.41768   0.00323
V2      0.57888   0.87278   0.00364
V3      0.12033   0.69676  -0.00113
V4      0.41657   0.29287   0.01152
V5      0.87703   0.57554   0.00976
V6      0.70089   0.11573  -0.00200
V7      0.48520  -0.00635  -0.21198
V8     -0.00396   0.48133  -0.21159
V9     -0.48893  -0.49289  -0.20510
V10      0.49018  -0.00383   0.21546
V11      0.00003   0.48387   0.21584
V12     -0.49244  -0.49391   0.22323
V13     -0.23195   0.29922   0.27243
V14     -0.30908  -0.53609   0.27912
V15      0.52734   0.22042   0.27752
V16     -0.23392   0.29445  -0.27929
V17     -0.30420  -0.53804  -0.27084
V18      0.52717   0.22293  -0.27263
V19      0.29802  -0.23585  -0.28419
V20     -0.53383  -0.30757  -0.27294
V21      0.22623   0.52691  -0.28028
V22      0.30835  -0.22727   0.26733
V23     -0.52714  -0.30578   0.27641
V24      0.23120   0.53158   0.27183
O1      0.32110   0.32021   0.01032
O2      0.22427   0.43536  -0.14933
O3      0.22453   0.43158   0.16159
O4      0.38959   0.47216  -0.15341
O5      0.38962   0.47718   0.15935
O6      0.67643   0.99419   0.00386
O7      0.52155   0.90883  -0.15161
O8      0.52051   0.90703   0.15902
O9      0.56156   0.78372  -0.15158
O10      0.56975   0.78687   0.15885
O11      0.08233   0.60249  -0.15483
O12      0.08609   0.60456   0.15586
O13     -0.00123   0.67294   0.00359
O14      0.20491   0.76603  -0.16427
O15      0.21341   0.77071   0.14668
O16      0.42969   0.21773   0.16544
O17      0.43558   0.22154  -0.14291
O18      0.47546   0.38661  -0.14267
O19      0.47477   0.38601   0.16695
O20      0.91112   0.51583  -0.14422
O21      0.91402   0.51982   0.16587
O22      0.78596   0.55821   0.16065
O23      0.78881   0.55630  -0.14878
O24      0.60637   0.07909  -0.15542
O25      0.60922   0.08326   0.15530
O26      0.77273   0.20937   0.14626
O27      0.76998   0.20087  -0.16440
O28      0.45162  -0.00391   0.00295
O29      0.47279   0.09666  -0.25345
O30      0.37034  -0.11185  -0.24369
O31     -0.00050   0.44669   0.00205
O32     -0.10871   0.36615  -0.24833
O33      0.09975   0.47168  -0.26199
O34     -0.45490  -0.45588   0.00982
O35     -0.37373  -0.48204  -0.24013
O36     -0.47931  -0.37918  -0.25447
O37      0.46888   0.09190   0.26693
O38      0.37265  -0.09902   0.26236
O39     -0.10492   0.36986   0.25692
O40      0.10367   0.47367   0.25985
O41     -0.37571  -0.47458   0.27051
O42     -0.46891  -0.37608   0.27398
O43     -0.35885   0.22741   0.29243
O44     -0.24020   0.40512   0.29478
O45     -0.22047   0.29374   0.49671
O46     -0.30695  -0.52570   0.50451
O47     -0.41488  -0.65131   0.28943
O48      0.51413   0.21354   0.50243
O49     -0.36067   0.22692  -0.29530
O50     -0.23683   0.40326  -0.29648
O51     -0.41305  -0.65002  -0.28475
O52      0.40628  -0.24051  -0.28370
O53      0.22975  -0.36182  -0.31050
O54      0.30803  -0.21724  -0.50704
O55     -0.52076  -0.30252  -0.49759
O56     -0.64676  -0.41503  -0.29189
O57      0.21986   0.51213  -0.50502
O58      0.41489  -0.23550   0.28028
O59      0.23875  -0.35463   0.29173
O60     -0.64155  -0.41237   0.28643
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD5001050 V2O5            R =  0.0121  189
#   3
#   6  6 12
#    5  12  24  41  60  84 125 166 216 255
#    5  12  25  38  63  83 132 163 219 254
#    5  14  25  40  63  92 128 173 215 261
#
#_framework_density   12.61
#
