data_PCOD5001018
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001018 R =  0.0050
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    8
_cell_length_a         20.4117
_cell_length_b         20.4117
_cell_length_c          3.6474
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1316.04
_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      0.33877   0.67333   0.49138
V2      0.22312  -0.23656   0.48871
V3      0.23393   0.46711   0.50854
V4     -0.45522  -0.23101   0.49529
V5     -0.42274  -0.04028   0.49745
V6      0.04039  -0.39245   0.49123
V7      0.38951   0.43202   0.49902
V8      0.04156   0.43272   0.51213
V9      0.39510  -0.05255   0.49863
V10     -0.43232  -0.39626   0.49640
V11     -0.16156   0.33444   0.51045
V12     -0.33924  -0.50504   0.48123
V13      0.48248   0.15002   0.50960
V14     -0.33532   0.16286   0.50510
V15      0.48284   0.32355   0.50028
V16     -0.16219  -0.49043   0.48342
O1      0.28307   0.57020   0.50153
O2      0.27857   0.71582   0.49034
O3      0.33872   0.67325   0.99186
O4      0.44163   0.71762   0.49359
O5      0.12021  -0.29573   0.48937
O6      0.30989  -0.14509   0.49448
O7      0.22295  -0.23656   0.98933
O8      0.32430   0.46895   0.50389
O9      0.14245   0.46326   0.51045
O10      0.23398   0.46700   1.00827
O11     -0.45395  -0.14109   0.49693
O12     -0.45516  -0.32046   0.49641
O13     -0.45486  -0.23105   0.99524
O14     -0.39414   0.06013   0.50143
O15     -0.52142  -0.06331   0.49784
O16     -0.42230  -0.04011   0.99770
O17     -0.06046  -0.42405   0.48724
O18      0.02069  -0.49000   0.50258
O19      0.04059  -0.39230   0.99150
O20      0.41703   0.35957   0.49954
O21      0.38927   0.43164   0.99925
O22      0.48854   0.50656   0.49768
O23     -0.06050   0.36669   0.51062
O24      0.04137   0.43268   1.01146
O25      0.45482   0.05010   0.50299
O26      0.39529  -0.05237   0.99856
O27     -0.36665  -0.43254   0.48877
O28     -0.43223  -0.39627   0.99603
O29     -0.23518   0.23479   0.50729
O30     -0.14240   0.43171   0.49715
O31     -0.16149   0.33425   1.01059
O32     -0.23688  -0.46601   0.48355
O33     -0.33923  -0.50518   0.98195
O34     -0.43840  -0.57918   0.49164
O35      0.45696   0.22397   0.50391
O36      0.58156   0.17416   0.50664
O37      0.48247   0.15005   1.00901
O38     -0.33527   0.16314   1.00505
O39      0.48275   0.32354   1.00013
O40     -0.16174  -0.49004   0.98398
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Coordination Sequence :
#
# PCOD5001018 V2O5            R =  0.0050  187
#   4
#   1  3  6  6
#    5  14  26  38   0   0   0   0   0   0
#    5  14  26  40   0   0   0   0   0   0
#    5  13  25  40   0   0   0   0   0   0
#    5  13  25  41   0   0   0   0   0   0
#
#_framework_density   12.16
#
