data_PCOD1534686
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B4O11        PCOD1534686 R =  0.0103
Probable space group: P 31 2 1
;
_chemical_formula_sum  "V2 B4 O11"
_cell_formula_units_Z    3
_cell_length_a         18.1406
_cell_length_b         18.1406
_cell_length_c          5.4745
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1560.20
_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
B1      0.42732   0.50582   0.08258
B2      0.47179   0.92042   0.37985
B3      0.08086   0.55458   0.73423
B4      0.51509   0.42985   0.94746
B5      0.91431   0.47701   0.62705
B6      0.56778   0.08432   0.26944
V7      0.56299   0.32266   0.26580
V8     -0.32129   0.23839   0.59255
V9     -0.24374  -0.56507  -0.07120
V10      0.32473   0.56034  -0.25445
V11      0.23725  -0.32329  -0.56786
V12     -0.56253  -0.24410   0.10403
B13     -0.16804  -0.64148   0.30783
B14      0.64730   0.47737   0.64021
B15     -0.47530   0.16957  -0.02486
B16     -0.64181  -0.17230  -0.28769
B17      0.47925   0.63842  -0.63659
B18      0.17277  -0.47320   0.04179
O1      0.37848   0.51116  -0.09980
O2      0.47989   0.57601   0.22071
O3      0.42935   0.43188   0.11622
O4      0.52805   1.00544   0.34692
O5      0.48121   0.86127   0.24771
O6      0.41197   0.89435   0.56265
O7      0.00068   0.54089   0.78138
O8      0.13775   0.62614   0.60675
O9      0.11208   0.51186   0.86719
O10      0.58638   0.47026   0.80332
O11      0.50599   0.37036   1.11914
O12      0.88751   0.40353   0.49482
O13      0.85814   0.48958   0.76347
O14      0.62908   0.13666   0.43285
O15      0.52029   0.11166   0.14494
O16      0.61923   0.41634   0.46086
O17      0.62373   0.27694   0.39658
O18      0.50758   0.23039   0.06510
O19      0.64501   0.37637   0.03263
O20     -0.23372   0.27907   0.37131
O21     -0.41000   0.19749   0.80821
O22     -0.26757   0.33945   0.75432
O23     -0.18756  -0.59352   0.15512
O24     -0.27522  -0.50079  -0.25576
O25      0.41210   0.60967  -0.47434
O26      0.27201   0.61220  -0.39962
O27      0.23894   0.51457  -0.02771
O28      0.38237   0.65349  -0.05734
O29      0.27861  -0.22577  -0.38423
O30      0.19004  -0.40825  -0.79704
O31      0.33837  -0.27555  -0.73111
O32     -0.60251  -0.20386  -0.14015
O33     -0.49873  -0.28670   0.24290
#
#_symmetry_space_group_name_H-M  P 31 2 1
#_symmetry_Int_Tables_number  152
#
#   Starting Wyckoff positions:
#
#    1     6c     0.4349   0.5097   0.0940
#    2     6c     0.5379   0.3097   0.2566
#    3     6c    -0.1517  -0.6643   0.2406
#
#   Coordination Sequence :
#
# PCOD1534686 V2B4O11         R =  0.0103  152
#   3
#   6  6  6
#    3   7  15  21  25  36  52  67  81 101
#    5   9  12  19  30  41  50  64  87 112
#    3   8  13  18  28  38  48  61  81 104
#
#_framework_density   11.54
#
