data_PCOD1531760
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1531760 R =  0.0104
Probable space group: P -6 C 2
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    2
_cell_length_a         15.8902
_cell_length_b         15.8902
_cell_length_c         14.2894
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3124.66
_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      0.32729   0.66625  -0.02510
B2      0.34001   0.66289   0.51076
B3      0.22831  -0.23882  -0.00513
B4      0.24170   0.47617  -0.00554
B5     -0.48039  -0.23043  -0.00508
B6      0.22319  -0.26027   0.50613
B7      0.23823   0.47581   0.49763
B8     -0.46781  -0.20519   0.49935
B9      0.15824  -0.22769   0.34409
B10      0.20978   0.38023   0.33730
B11     -0.36611  -0.17007   0.33521
B12      0.16014  -0.21981   0.15943
B13      0.23947   0.39169   0.15841
B14     -0.37699  -0.15702   0.15647
B15      0.22729  -0.15141   0.83956
B16     -0.37509  -0.20517   0.84209
B17      0.16138   0.37253   0.84189
B18      0.21791  -0.15839  -0.34382
B19     -0.38029  -0.21746  -0.34347
B20      0.16849   0.38323  -0.34073
B21      0.20756   0.00299  -0.16072
B22      0.01249   0.19275  -0.17046
B23     -0.19397  -0.17382  -0.15615
B24      0.19799  -0.00069   0.65970
B25      0.01842   0.20520   0.65461
B26     -0.19666  -0.17493   0.66017
B27      0.01440  -0.18832   0.33887
B28     -0.19193  -0.01087   0.33294
B29      0.18766   0.20002   0.33174
B30      0.01212  -0.18491   0.15741
B31     -0.19401  -0.00590   0.15752
B32      0.17461   0.20035   0.16125
V33      0.00168  -0.00402   0.37358
V34      0.00230   0.00097   0.12241
V35      0.01057  -0.00480   0.87370
V36      0.00446   0.00156  -0.37287
O1      0.25949   0.56938  -0.01818
O2      0.29657   0.73291  -0.01716
O3      0.42374   0.69748  -0.00889
O4      0.31649   0.56861   0.49327
O5      0.26624   0.68386   0.51715
O6      0.43267   0.73763   0.49534
O7      0.21694  -0.21443   0.08442
O8      0.19767  -0.21349  -0.08496
O9      0.25535   0.45067   0.08233
O10      0.22270   0.42005  -0.08429
O11     -0.43622  -0.20114   0.08079
O12     -0.42982  -0.19768  -0.08744
O13      0.20919  -0.23665   0.41716
O14      0.20641  -0.22038   0.58417
O15      0.20225   0.42780   0.41441
O16      0.19525   0.44451   0.58364
O17     -0.41911  -0.19262   0.41649
O18     -0.42444  -0.19616   0.58480
O19      0.18339  -0.22390   0.25141
O20      0.07813  -0.21916   0.36418
O21      0.22861   0.41716   0.24777
O22      0.20139   0.29081   0.35226
O23     -0.40660  -0.18456   0.24736
O24     -0.26867  -0.10389   0.34410
O25      0.08146  -0.20992   0.13692
O26      0.20183   0.29478   0.13808
O27     -0.28099  -0.08949   0.13978
O28      0.21549  -0.18397   0.74877
O29      0.23984  -0.06095   0.85855
O30     -0.39862  -0.20836   0.74908
O31     -0.28583  -0.19248   0.86663
O32      0.17973   0.40881   0.75229
O33      0.08503   0.28157   0.86160
O34      0.21036  -0.07769  -0.36373
O35     -0.29166  -0.20841  -0.36451
O36      0.10760   0.28641  -0.36122
O37      0.22489   0.03750  -0.25153
O38      0.12181  -0.01250  -0.12126
O39     -0.02190   0.19799  -0.25790
O40      0.02192   0.11295  -0.15257
O41     -0.17985  -0.18956  -0.24819
O42     -0.11552  -0.10117  -0.10927
O43      0.12134   0.00441   0.62107
O44      0.00747   0.11805   0.62436
O45     -0.12423  -0.09242   0.61787
O46     -0.02038  -0.20338   0.24864
O47      0.02353  -0.10649   0.38139
O48     -0.18514   0.03122   0.24672
O49     -0.10611   0.00968   0.37614
O50      0.21580   0.19035   0.24258
O51      0.10298   0.11987   0.36161
O52      0.01336  -0.10808   0.11127
O53     -0.10798   0.00986   0.11800
O54      0.07919   0.13114   0.14385
O55     -0.01292  -0.02031   0.24770
O56      0.00883   0.00732   0.49993
O57      0.02136   0.02369  -0.00234
O58     -0.00115  -0.03404   0.74946
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.0000
#    2     6j     0.2230  -0.2230   0.0000
#    3    12l     0.1575  -0.2370   0.3354
#    4    12l     0.2026  -0.0085  -0.1415
#    5     4g     0.0000   0.0000   0.3676
#
#   Coordination Sequence :
#
# PCOD1531760 V2B16O29        R =  0.0104  188
#   5
#   2  6 12 12  4
#    3   6  12  18  26  42  48  56  66 102
#    3   6  10  18  26  32  48  54  70  88
#    3   5  10  18  26  32  42  61  79  88
#    3   6  12  19  24  33  45  63  82 104
#    5  11  17  20  26  38  56  68  92 122
#
#_framework_density   11.52
#
