data_PCOD5001134
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2O5           PCOD5001134 R =  0.0112
Probable space group: P -4 M 2
;
_chemical_formula_sum  "V2 O5"
_cell_formula_units_Z    7
_cell_length_a          9.6494
_cell_length_b          9.6494
_cell_length_c         18.9357
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1763.14
_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      0.00621  -0.00050   0.40326
V2      0.00549  -0.00354   0.59630
V3     -0.17624   0.31878   0.38091
V4      0.19067  -0.31740   0.38414
V5      0.32473   0.18237  -0.38757
V6     -0.31096  -0.18323  -0.38966
V7     -0.17905  -0.31369   0.38126
V8      0.19315   0.31509   0.38407
V9      0.32553  -0.18378  -0.38849
V10     -0.31134   0.18131  -0.38805
V11      0.19771   0.49890   0.54505
V12     -0.18048   0.49934   0.54430
V13      0.50241  -0.18597  -0.55054
V14      0.50672   0.18948  -0.54833
O1      0.01351   0.00544   0.49977
O2     -0.12372   0.13930   0.40259
O3      0.13880  -0.13770   0.40403
O4     -0.12582  -0.12981   0.37726
O5      0.14182   0.13458   0.40199
O6      0.14409   0.12878   0.59772
O7     -0.12779  -0.13280   0.62082
O8      0.14402  -0.13459   0.59570
O9     -0.13161   0.12864   0.59444
O10      0.00986   0.34996   0.36978
O11     -0.16241   0.37002   0.47348
O12     -0.18191   0.50301   0.35288
O13     -0.35629   0.26205   0.39562
O14      0.00683  -0.35187   0.37383
O15      0.23059  -0.50079   0.36617
O16      0.17961  -0.36580   0.47726
O17      0.37353  -0.27499   0.39465
O18      0.36937  -0.00078  -0.37699
O19      0.37092   0.17079  -0.48099
O20      0.50694   0.22802  -0.37015
O21      0.27862   0.36460  -0.39983
O22     -0.35623  -0.00107  -0.37449
O23     -0.49250  -0.22951  -0.37116
O24     -0.36474  -0.16624  -0.48194
O25     -0.26475  -0.36529  -0.40250
O26     -0.17171  -0.37100   0.47337
O27     -0.35991  -0.25715   0.39337
O28      0.17648   0.36461   0.47703
O29      0.37639   0.27580   0.39676
O30      0.36848  -0.17019  -0.48216
O31      0.28120  -0.36675  -0.40065
O32     -0.35954   0.16282  -0.48094
O33     -0.26664   0.36349  -0.40382
O34      0.00823   0.50322   0.55401
O35      0.49682   0.00218  -0.56182
#
#_symmetry_space_group_name_H-M  P -4 M 2
#_symmetry_Int_Tables_number  115
#
#   Coordination Sequence :
#
# PCOD5001134 V2O5            R =  0.0112  115
#   3
#   2  8  4
#    5  16  18  34  40  42  58  64  70  82
#    5  13  25  31  39  48  56  64  73  82
#    5  14  21  30  41  47  56  67  71  80
#
#_framework_density    7.94
#
