data_PCOD5000408
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5         PCOD5000408 R =  0.0102
Probable space group: P 4/N
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z   6
_cell_length_a          7.9992
_cell_length_b          7.9992
_cell_length_c         16.3416
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1045.65
_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      0.23361   0.25246   0.44466
V2      0.75135   0.75704   0.55580
V3      0.24186   0.25379   0.65978
V4     -0.24510  -0.24518  -0.66644
V5     -0.04056   0.15192  -0.69794
V6      0.55197   0.34807  -0.67521
V7      0.35471  -0.04437  -0.68368
V8      0.15686   0.54539  -0.69317
V9      0.03887  -0.14578   0.69640
V10      0.44332   0.65315   0.68279
V11      0.64186   0.04845   0.68978
V12     -0.15857   0.45923   0.69185
O1      0.28605   0.21406   0.55178
O2      0.02829   0.18168   0.40796
O3      0.44830   0.32135   0.42412
O4      0.31265   0.04276   0.41790
O5      0.16675   0.46186   0.41117
O6      0.53858   0.68571   0.58207
O7      0.81312   0.54658   0.58905
O8      0.67884   0.96592   0.58675
O9      0.95943   0.82344   0.59226
O10      0.77254   0.74975   0.44473
O11      0.13111   0.05406   0.66661
O12      0.35316   0.45318   0.65180
O13      0.43800   0.15185   0.68747
O14      0.04829   0.36146   0.68724
O15     -0.13375  -0.04688  -0.66845
O16     -0.44525  -0.13622  -0.65347
O17     -0.04513  -0.35662  -0.67281
O18     -0.35272  -0.44505  -0.66832
O19      0.15838   0.04752  -0.71961
O20      0.05249   0.35297  -0.72525
O21     -0.23862   0.25600  -0.67522
O22      0.46550   0.14849  -0.70977
O23      0.36079   0.44917  -0.71289
O24      0.25895  -0.25124  -0.68551
O25     -0.15882  -0.04274   0.72200
O26      0.23640  -0.25049   0.67293
O27     -0.05675  -0.34632   0.72360
O28      0.63567   0.54840   0.71625
O29      0.53348   0.85311   0.71503
O30      0.74448   0.25285   0.68857
#
#_symmetry_space_group_name_H-M  P 4/N
#_symmetry_Int_Tables_number   85
#
#   Starting Wyckoff positions:
#
#    1     2c     0.2500   0.2500   0.4330
#    2     2c     0.2500   0.2500   0.6488
#    3     8g    -0.0520   0.1483  -0.6807
#
#   Coordination Sequence :
#
# PCOD5000408  V2O5           R =  0.0102   85
#   3
#   2  2  8
#    5  12  28  32  40  56  60  76  80  88
#    5  16  20  36  44  52  64  68  84  92
#    5  11  25  35  44  53  62  73  81  91
#
#_framework_density   11.48
#
