data_PCOD5000909
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5000909 R =  0.0109
Probable space group: P 3 1 M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    6
_cell_length_a         11.0782
_cell_length_b         11.0782
_cell_length_c         18.2502
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1939.72
_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      0.18331   0.00480   0.30614
V2      0.00623   0.18022   0.30371
V3      0.82693   0.81916   0.31198
V4      0.17867  -0.00799   0.11859
V5      0.00253   0.17235   0.11553
V6     -0.18228  -0.18956   0.12383
V7      0.27239   0.45865   0.20717
V8     -0.45721  -0.19104   0.22069
V9      0.19404  -0.27146   0.21598
V10      0.46220   0.26938   0.21046
V11     -0.18618  -0.46510   0.22264
V12     -0.26625   0.18861   0.20982
O1      0.14418   0.14269   0.32821
O2      0.12229  -0.00182   0.21216
O3      0.21298  -0.13824   0.28154
O4      0.35806   0.13878   0.27947
O5      0.00839  -0.12408   0.33638
O6      0.00708   0.12001   0.21024
O7      0.13887   0.35474   0.27499
O8     -0.13564   0.21062   0.27797
O9     -0.12215   0.00230   0.33084
O10      0.87996   0.87048   0.21690
O11      0.65645   0.80071   0.29036
O12      0.81616   0.64975   0.29459
O13      0.12737   0.11779   0.08803
O14     -0.00298  -0.13987   0.09681
O15      0.19380  -0.16155   0.14124
O16      0.34589   0.14935   0.14031
O17     -0.12882  -0.01006   0.09548
O18      0.16051   0.34102   0.13508
O19     -0.15023   0.18853   0.13871
O20     -0.34798  -0.19733   0.14763
O21     -0.19750  -0.35758   0.15028
O22      0.35620   0.35301   0.21858
O23      0.18868   0.56442   0.19515
O24      0.43946   0.61841   0.22017
O25     -0.35317  -0.00066   0.21918
O26     -0.61588  -0.18167   0.20924
O27      0.00434  -0.36084   0.21971
O28      0.56665   0.18352   0.20269
O29      0.62295   0.43445   0.22674
O30     -0.17911  -0.62183   0.20066
#
#_symmetry_space_group_name_H-M  P 3 1 M
#_symmetry_Int_Tables_number  157
#
#   Coordination Sequence :
#
# PCOD5000909 V2O5            R =  0.0109  157
#   2
#   6  6
#    5  10  18  28  28  34  44  46  54  64
#    5  13  18  22  30  36  41  50  55  58
#
#_framework_density    6.19
#
