data_PCOD5001041
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001041 R =  0.0113
Probable space group: P -6 2 M
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    9
_cell_length_a         11.5690
_cell_length_b         11.5690
_cell_length_c         12.3695
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1433.76
_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      0.47655   0.29526   0.15561
V2      0.69190   0.17321   0.14070
V3      0.81713   0.51549   0.14895
V4      0.47494   0.29495   0.86801
V5      0.69721   0.17635   0.85780
V6      0.81578   0.51749   0.86443
V7      0.29610   0.47552   0.86699
V8      0.17435   0.69420   0.86354
V9      0.51396   0.81681   0.86194
V10      0.29561   0.47410   0.15149
V11      0.17533   0.69379   0.14736
V12      0.51444   0.81482   0.14582
V13      0.15968  -0.00725  -0.12941
V14     -0.00504   0.16081  -0.13281
V15     -0.17388  -0.17109  -0.12862
V16      0.16214  -0.00682   0.14007
V17     -0.00721   0.16287   0.13774
V18     -0.17402  -0.17333   0.13848
O1      0.56269   0.20460   0.19296
O2      0.63765   0.44262   0.12590
O3      0.39697   0.39594   0.17536
O4      0.32006   0.14056   0.17955
O5      0.43525   0.28301   0.01172
O6      0.79928   0.35302   0.11807
O7      0.84270   0.16904   0.17600
O8      0.59000  -0.00545   0.16776
O9      0.71173   0.14109  -0.00046
O10      0.99614   0.58974   0.17247
O11      0.84988   0.56267   0.00674
O12      0.81972   0.67116   0.17932
O13      0.55032   0.19024   0.88949
O14      0.63713   0.44248   0.89241
O15      0.40010   0.39946   0.84555
O16      0.31714   0.14424   0.83993
O17      0.80151   0.35509   0.88747
O18      0.59173  -0.00367   0.83705
O19      0.84987   0.17367   0.82629
O20      0.99492   0.59323   0.83964
O21      0.81814   0.67239   0.83157
O22      0.18893   0.54743   0.89231
O23      0.44209   0.63834   0.89125
O24      0.28403   0.42878   1.00889
O25      0.14753   0.31748   0.83510
O26      0.35270   0.80156   0.89166
O27      0.13922   0.70667   1.00552
O28      0.17113   0.84645   0.83082
O29      0.56250   0.84958   1.00404
O30      0.67074   0.82268   0.83031
O31      0.19054   0.54728   0.12029
O32      0.44204   0.63550   0.12144
O33      0.14035   0.31887   0.17895
O34      0.35307   0.80056   0.11765
O35      0.16716   0.84292   0.18037
O36      0.66978   0.81885   0.17906
O37      0.07767   0.07618  -0.19390
O38     -0.00691  -0.12658  -0.07708
O39      0.22567  -0.00857   0.00522
O40     -0.12634  -0.00342  -0.07827
O41     -0.00486   0.22721   0.00217
O42     -0.24181  -0.23969   0.00469
O43      0.11669   0.11659   0.09363
O44     -0.00608  -0.12812   0.09060
O45     -0.12847  -0.00558   0.08946
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD5001041 V2O5            R =  0.0113  189
#   2
#  12  6
#    5  13  22  31  40  49  58  68  77  86
#    5  12  22  32  40  48  58  68  78  86
#
#_framework_density   12.55
#
