data_PCOD1533904
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1533904 R =  0.0102
Probable space group: P 4/M M M
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    2
_cell_length_a         17.6928
_cell_length_b         17.6928
_cell_length_c         17.6841
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5535.78
_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      0.89958   0.49954   0.50064
V2      0.10384   0.49490   0.48966
V3      0.50027   0.89589   0.50033
V4      0.49367   0.09475   0.50434
B5      0.78681   0.50065   0.36591
B6     -0.79439   0.50157   0.35475
B7      0.49828   0.79647   0.35815
B8      0.49557  -0.78662   0.36906
B9     -0.78907   0.49757  -0.36737
B10      0.78858   0.50208  -0.36274
B11      0.49650  -0.79277  -0.36004
B12      0.49859   0.79482  -0.36175
B13      0.74248   0.36261   0.38565
B14     -0.74046  -0.36442   0.38577
B15     -0.36472   0.74709   0.38091
B16      0.35713  -0.74723   0.38025
B17     -0.75010   0.35575  -0.37548
B18      0.74413  -0.35908  -0.38276
B19      0.35972   0.74418  -0.38247
B20     -0.36636  -0.74270  -0.38484
B21     -0.74534  -0.36281  -0.37860
B22      0.74098   0.36215  -0.37990
B23      0.35641  -0.75038  -0.37729
B24     -0.36132   0.74744  -0.38249
B25      0.74315  -0.35745   0.37997
B26     -0.74551   0.36261   0.38654
B27     -0.36479  -0.74426   0.38402
B28      0.35772   0.74741   0.37651
B29     -0.34363   0.83973   0.50008
B30      0.34208  -0.84079   0.50123
B31     -0.83619  -0.34995   0.50249
B32      0.83597   0.34621   0.50468
B33      0.34305   0.83451   0.49762
B34     -0.35238  -0.83916   0.49895
B35      0.83617  -0.34552   0.49629
B36     -0.83962   0.34088   0.50429
O1      0.85121   0.49639   0.40913
O2      0.89574   0.39627   0.50449
O3      1.00095   0.49819   0.48330
O4      0.89449   0.60267   0.49560
O5      0.85225   0.50305   0.59259
O6      0.13733   0.50783   0.39200
O7      0.10131   0.39156   0.50029
O8      0.10531   0.59873   0.49716
O9      0.15273   0.49652   0.58127
O10      0.50240   0.85922   0.40383
O11      0.39699   0.89082   0.49840
O12      0.60352   0.89718   0.50266
O13      0.49642   0.99469   0.52922
O14      0.49861   0.86153   0.59781
O15      0.49297   0.15450   0.41960
O16      0.39023   0.09776   0.50432
O17      0.59706   0.10155   0.50325
O18      0.49458   0.14349   0.59562
O19      0.74639   0.43459   0.35699
O20      0.74918   0.56822   0.35836
O21     -0.75731   0.43320   0.35634
O22     -0.75059   0.56603   0.35275
O23      0.43085   0.75805   0.35257
O24      0.56399   0.75518   0.35104
O25      0.42866  -0.75180   0.35026
O26      0.56111  -0.74565   0.36106
O27     -0.75262   0.43028  -0.35326
O28     -0.74971   0.56333  -0.35466
O29      0.74752   0.43616  -0.35699
O30      0.75017   0.56917  -0.35340
O31      0.42907  -0.75519  -0.35017
O32      0.56207  -0.75128  -0.35581
O33      0.43202   0.75458  -0.35646
O34      0.56554   0.75538  -0.35752
O35      0.79554   0.34112   0.43825
O36      0.67795   0.32018   0.37800
O37     -0.79185  -0.34097   0.43907
O38     -0.67813  -0.32116   0.36958
O39     -0.34077   0.79861   0.43401
O40     -0.32246   0.68291   0.36959
O41      0.33913  -0.79909   0.43540
O42      0.31663  -0.68150   0.37119
O43     -0.80316   0.33235  -0.42731
O44     -0.68552   0.31385  -0.36560
O45      0.79530  -0.33856  -0.43767
O46      0.67849  -0.31865  -0.37334
O47      0.33397   0.79355  -0.43689
O48      0.31958   0.67893  -0.37029
O49     -0.34322  -0.79497  -0.43757
O50     -0.32507  -0.67803  -0.37352
O51     -0.80022  -0.34011  -0.42904
O52      0.79558   0.33698  -0.42935
O53      0.33425  -0.80024  -0.43266
O54     -0.33456   0.79951  -0.43371
O55      0.79693  -0.33216   0.43019
O56     -0.79502   0.33629   0.44041
O57     -0.34264  -0.80222   0.43112
O58      0.33118   0.79735   0.43015
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1     4o     0.9006   0.5000   0.5000
#    2     8t     0.8118   0.5000   0.3332
#    3    16u     0.7415   0.3708   0.3808
#    4     8q    -0.3427   0.8534   0.5000
#
#   Coordination Sequence :
#
# PCOD1533904 V2B16O29        R =  0.0102  123
#   4
#   4  8 16  8
#    5   8   8  10  12  14  20  21  18   0
#    3   6  10  10  12  19  17  18  28   0
#    3   5   7  11  14  14  18  21  22   0
#    3   6   9   9  11  16  15  18  26   0
#
#_framework_density    6.50
#
