data_PCOD1534579
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V4B2O13        PCOD1534579 R =  0.0112
Probable space group: I 4/M C M
;
_chemical_formula_sum  "V4 B2 O13"
_cell_formula_units_Z    8
_cell_length_a         17.8528
_cell_length_b         17.8528
_cell_length_c         13.6780
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4359.50
_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      0.80951   0.20122  -0.01193
B2      0.20655   0.81406   0.00390
B3      0.81225   0.79758   0.00514
B4      0.20066   0.19363  -0.00048
B5      0.19023   0.20013   0.50027
B6      0.82668   0.78543   0.49723
B7      0.18894   0.79813   0.49843
B8      0.79005   0.18125   0.50739
B9      0.30198   0.69423   0.49808
B10      0.67851   0.28616   0.51592
B11      0.30179   0.30490   0.50460
B12      0.71310   0.68111   0.49643
B13      0.71130   0.68139  -0.00063
B14      0.30326   0.30757  -0.00067
B15      0.70048   0.30953  -0.00475
B16      0.30109   0.69333  -0.00205
V17      0.59511   0.39790   0.12111
V18     -0.59787  -0.39781   0.11788
V19     -0.40415   0.60171   0.11859
V20      0.40047  -0.59539   0.12573
V21     -0.59449   0.39370   0.37676
V22      0.59815  -0.40054   0.37576
V23      0.40142   0.59725   0.36957
V24     -0.39933  -0.60515   0.37644
V25     -0.59837  -0.40677  -0.12436
V26      0.59373   0.40077  -0.13048
V27      0.39880  -0.59101  -0.12731
V28     -0.40305   0.59775  -0.12417
V29      0.59626  -0.38966   0.62649
V30     -0.59156   0.39646   0.63045
V31     -0.39790  -0.59314   0.62645
V32      0.40144   0.59883   0.62394
V33      1.10197   0.90152   0.63206
V34     -0.09548   0.09718   0.62666
V35      0.09846   1.09651   0.62310
V36      0.90648  -0.09778   0.61698
V37     -0.09500   0.90227  -0.12328
V38      1.09066   0.10786  -0.12489
V39      0.89699   1.09094  -0.12127
V40      0.10389  -0.09561  -0.12567
V41     -0.10004   0.11398   0.36667
V42      1.09204   0.89875   0.37386
V43      0.89246  -0.08749   0.38479
V44      0.10022   1.09661   0.36968
V45      1.09486   0.10327   0.12810
V46     -0.09534   0.90315   0.12913
V47      0.09819  -0.10036   0.13156
V48      0.90110   1.09791   0.12208
O1      0.75355   0.25391  -0.00718
O2      0.82930   0.16652  -0.09830
O3      0.84524   0.17377   0.06950
O4      0.25616   0.75553  -0.00193
O5      0.18406   0.85042  -0.07993
O6      0.17014   0.83358   0.08899
O7      0.76182   0.73946   0.00051
O8      0.84175   0.82834  -0.07906
O9      0.83899   0.83013   0.08971
O10      0.24962   0.25272   0.00049
O11      0.16262   0.17443  -0.08454
O12      0.17433   0.15822   0.08184
O13      0.24988   0.24840   0.50546
O14      0.15346   0.17769   0.58364
O15      0.17385   0.15818   0.41855
O16      0.76972   0.73358   0.49783
O17      0.86224   0.81318   0.57926
O18      0.84302   0.82439   0.41253
O19      0.24540   0.74608   0.49591
O20      0.16987   0.83310   0.58457
O21      0.15308   0.82196   0.41492
O22      0.73748   0.23687   0.51719
O23      0.82170   0.15189   0.59088
O24      0.81803   0.16307   0.41637
O25      0.32906   0.66195   0.41382
O26      0.33279   0.66862   0.58411
O27      0.65929   0.32009   0.42929
O28      0.65492   0.32149   0.59981
O29      0.33519   0.32652   0.41836
O30      0.33097   0.33713   0.58763
O31      0.68098   0.65373   0.41183
O32      0.68057   0.65909   0.58339
O33      0.67773   0.65846   0.08542
O34      0.68164   0.64767  -0.08252
O35      0.34089   0.32778   0.08301
O36      0.32369   0.34771  -0.08229
O37      0.67157   0.33650   0.08172
O38      0.66919   0.33796  -0.08916
O39      0.31983   0.65909   0.08485
O40      0.34525   0.67127  -0.07918
O41      0.55979   0.39857  -0.00394
O42      0.60479   0.49972   0.11969
O43      0.49846   0.40907   0.16349
O44      0.62839   0.39511   0.24704
O45     -0.56317  -0.42994  -0.00218
O46     -0.61187  -0.49591   0.15199
O47     -0.50097  -0.40563   0.16097
O48     -0.62024  -0.37126   0.24472
O49     -0.44204   0.62192  -0.00378
O50     -0.37381   0.60546   0.24688
O51      0.42593  -0.57375  -0.00030
O52      0.37381  -0.61893   0.25089
O53     -0.56298   0.40758   0.50270
O54     -0.59995   0.49500   0.35976
O55     -0.49706   0.39478   0.33542
O56      0.56203  -0.38455   0.50018
O57      0.60286  -0.50279   0.36692
O58      0.50057  -0.40401   0.33454
O59      0.43125   0.58601   0.49728
O60     -0.43463  -0.59364   0.50158
O61     -0.64499  -0.49805  -0.12976
O62     -0.50098  -0.40661  -0.16644
O63     -0.62904  -0.38793  -0.24951
O64      0.62206   0.49808  -0.11045
O65      0.49680   0.42817  -0.16015
O66      0.64113   0.40575  -0.24986
O67      0.38804  -0.63748  -0.24595
O68     -0.37947   0.63269  -0.24655
O69      0.60649  -0.49128   0.61971
O70      0.49892  -0.40331   0.66457
O71     -0.60584   0.49768   0.63905
O72     -0.49441   0.41082   0.67035
O73      1.08230   0.92391   0.50344
O74      1.07895   0.99969   0.65842
O75      1.00324   0.87600   0.64695
O76      1.12079   0.86199   0.75390
O77     -0.07462   0.09544   0.49517
O78     -0.06331   0.00011   0.63413
O79      0.00198   0.12454   0.64871
O80     -0.13508   0.09015   0.75062
O81      0.07319   1.07715   0.49643
O82      0.12298   1.11913   0.74943
O83      0.86217  -0.05824   0.50694
O84      0.88319  -0.09088   0.74662
O85     -0.06519   0.91650   0.00314
O86     -0.13892   0.99509  -0.11251
O87      0.00411   0.90258  -0.15739
O88      1.06249   0.09302   0.00199
O89      1.10264   0.00637  -0.13769
O90      0.99348   0.10030  -0.16585
O91      0.93891   1.07539   0.00068
O92      0.07423  -0.08623   0.00217
O93     -0.10466   0.01244   0.35183
O94      0.00125   0.11556   0.34459
O95     -0.13964   0.11981   0.24181
O96      1.07900   0.99798   0.34442
O97      0.99070   0.88308   0.37215
O98      1.14040   0.89332   0.25461
O99      0.87820  -0.11038   0.25613
O100      0.12070   1.13849   0.24976
O101      1.10800   0.00173   0.13892
O102      0.99649   0.11684   0.16430
O103     -0.12763   1.00008   0.13549
O104      0.00033   0.87169   0.15366
#
#_symmetry_space_group_name_H-M  I 4/M C M
#_symmetry_Int_Tables_number  140
#
#   Starting Wyckoff positions:
#
#    1    16k     0.8107   0.2010   0.0000
#    2    32m     0.5943   0.4014   0.1221
#
#   Coordination Sequence :
#
# PCOD1534579 V4B2O13         R =  0.0112  140
#   2
#  16 32
#    3   8  18  27  36  53  84 112 131 152
#    5  11  17  27  44  63  81 103 133 166
#
#_framework_density   11.01
#
