data_PCOD1534264
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1534264 R =  0.0118
Probable space group: I -4 M 2
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    2
_cell_length_a         13.8379
_cell_length_b         13.8379
_cell_length_c         15.8973
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3044.11
_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      0.40052   0.90385   0.24174
B2      0.59323   0.09697   0.24230
B3      0.90172   0.59127   0.74270
B4      0.09623   0.40954   0.74840
B5      0.90355   0.40140   0.73567
B6      0.09495   0.59845   0.73206
B7      0.40078   0.09576   0.24259
B8      0.59301   0.90534   0.24879
B9      0.26307   0.76330   0.25190
B10     -0.26664   0.23633   0.24994
B11      0.76668  -0.26617  -0.25611
B12      0.23631   0.26939  -0.24900
B13      0.76722   0.25852  -0.25444
B14      0.23520  -0.26219  -0.25915
B15      0.26534   0.23635   0.25384
B16     -0.26335   0.76945   0.25291
B17      0.17838   0.09273  -0.19109
B18     -0.16802  -0.09558  -0.18945
B19      0.09118  -0.16653   0.19710
B20     -0.08928   0.17791   0.19604
B21      0.17637  -0.08716  -0.19938
B22     -0.16922   0.08488  -0.19603
B23      0.09020   0.18375   0.19160
B24     -0.08856  -0.16823   0.19334
B25      0.68076   0.59328   0.31402
B26      0.32125   0.41105   0.31813
B27      0.59174   0.32144   0.69031
B28      0.41032   0.67369   0.68202
B29      0.67007   0.41475   0.29196
B30      0.33624   0.58884   0.29526
B31      0.58982   0.66952   0.69806
B32      0.41333   0.33601   0.70322
V33      0.00484   0.00052  -0.11390
V34      0.00395   0.00651   0.11687
V35      0.50249   0.49977   0.38174
V36      0.50711   0.49824   0.60973
O1      0.49706   0.88092   0.24310
O2      0.33214   0.83424   0.25657
O3      0.37509   0.99981   0.24068
O4      0.49681   0.12062   0.24318
O5      0.66166   0.16792   0.25092
O6      0.61896   0.00120   0.24592
O7      0.87421   0.49624   0.73736
O8      0.99785   0.61600   0.74157
O9      0.83355   0.66209   0.73106
O10      0.12385   0.50352   0.73423
O11      0.00059   0.38355   0.74547
O12      0.16603   0.33921   0.75139
O13      0.83738   0.32852   0.74504
O14      0.16134   0.67133   0.74049
O15      0.33209   0.16374   0.26175
O16      0.66277   0.83514   0.24530
O17      0.28512   0.67112   0.27717
O18      0.17371   0.78531   0.21999
O19     -0.17314   0.21008   0.23249
O20     -0.28829   0.33234   0.26098
O21      0.79552  -0.18007  -0.22116
O22      0.67132  -0.28379  -0.27451
O23      0.21424   0.17700  -0.22396
O24      0.32886   0.29201  -0.27344
O25      0.78981   0.16638  -0.22932
O26      0.67449   0.28214  -0.27708
O27      0.21693  -0.16978  -0.23142
O28      0.32454  -0.28938  -0.28890
O29      0.17164   0.21501   0.23238
O30      0.28945   0.32730   0.28114
O31     -0.28365   0.67825   0.28221
O32     -0.17237   0.79453   0.22614
O33      0.21053   0.00388  -0.21878
O34      0.09593   0.09180  -0.14256
O35     -0.20251  -0.00656  -0.21461
O36     -0.08646  -0.09193  -0.13960
O37      0.00108  -0.20176   0.21750
O38      0.09449  -0.08364   0.14912
O39      0.00007   0.21500   0.21706
O40     -0.08769   0.09658   0.14641
O41      0.09538  -0.08855  -0.14873
O42     -0.08678   0.08907  -0.14749
O43      0.09296   0.10006   0.14449
O44     -0.08628  -0.08588   0.14488
O45      0.71026   0.50515   0.28219
O46      0.59857   0.58918   0.36298
O47      0.29381   0.49945   0.28593
O48      0.40437   0.41222   0.36629
O49      0.50168   0.29382   0.71908
O50      0.59415   0.40442   0.64228
O51      0.49818   0.70533   0.71239
O52      0.41724   0.59408   0.62993
O53      0.58582   0.40948   0.33799
O54      0.41757   0.59241   0.34493
O55      0.59537   0.58685   0.64980
O56      0.41428   0.41571   0.65151
O57      0.00390   0.00417   0.00148
O58      0.49827   0.48031   0.49544
#
#_symmetry_space_group_name_H-M  I -4 M 2
#_symmetry_Int_Tables_number  119
#
#   Starting Wyckoff positions:
#
#    1     8h     0.3964   0.8964   0.2500
#    2     8h     0.2735   0.7735   0.2500
#    3    16j     0.1710   0.0970  -0.2077
#    4     4e     0.0000   0.0000  -0.1001
#
#   Coordination Sequence :
#
# PCOD1534264 V2B16O29        R =  0.0118  119
#   4
#   8  8 16  4
#    3   5   9  12  20  32  49  73  99 120
#    3   6  11  17  24  37  61  80 109 124
#    3   6  12  16  27  40  62  85 101 134
#    5   8  12  20  32  52  68  92 109 122
#
#_framework_density   11.83
#
