data_PCOD1531783
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V6B8O27        PCOD1531783 R =  0.0137
Probable space group: P -6 2 M
;
_chemical_formula_sum  "V6 B8 O27"
_cell_formula_units_Z    2
_cell_length_a         12.7885
_cell_length_b         12.7885
_cell_length_c         19.7877
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2802.62
_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      0.33865   0.66706   0.21351
B2      0.33206   0.66759   0.78894
B3      0.67132   0.33619   0.78514
B4      0.67378   0.33589   0.21235
B5      0.49973   0.61097   0.25828
B6     -0.58691  -0.11435   0.26227
B7      0.12262  -0.50271   0.25839
B8      0.50057   0.62009  -0.25934
B9     -0.59889  -0.11761  -0.25937
B10      0.12261  -0.50912  -0.25986
B11      0.58210   0.46981  -0.25879
B12     -0.11271  -0.62767  -0.25343
B13     -0.49242   0.11851  -0.26019
B14      0.62435   0.50402   0.25997
B15     -0.11524  -0.60392   0.25615
B16     -0.45850   0.11578   0.26786
V17      0.65795   0.48289   0.41209
V18     -0.48194   0.15892   0.41797
V19     -0.16172  -0.65832   0.41236
V20      0.64747   0.48386  -0.41531
V21     -0.49338   0.16199  -0.41749
V22     -0.17032  -0.65647  -0.40329
V23      0.48370   0.65265  -0.41362
V24      0.16040  -0.48982  -0.41344
V25     -0.66220  -0.16903  -0.41652
V26      0.49054   0.64415   0.41390
V27      0.16925  -0.49444   0.41237
V28     -0.64504  -0.17133   0.41687
O1      0.41386   0.61974   0.22103
O2      0.21739   0.59202   0.22554
O3      0.38693   0.78957   0.22076
O4      0.41544   0.63171   0.77700
O5      0.21304   0.58709   0.77447
O6      0.37163   0.78935   0.78526
O7      0.62822   0.41549   0.78211
O8      0.59139   0.21482   0.77720
O9      0.79237   0.37763   0.77563
O10      0.62796   0.40921   0.22983
O11      0.60449   0.21450   0.22686
O12      0.79754   0.38552   0.21159
O13      0.54615   0.54029   0.23642
O14      0.52223   0.65357   0.32338
O15     -0.50201   0.00078   0.24322
O16     -0.63495  -0.13656   0.32623
O17      0.00546  -0.53852   0.24060
O18      0.14224  -0.53258   0.32188
O19      0.54142   0.54498  -0.23662
O20      0.52803   0.66530  -0.32403
O21     -0.53327   0.00145  -0.24020
O22     -0.63427  -0.14715  -0.32537
O23      0.00639  -0.54966  -0.23766
O24      0.14673  -0.53195  -0.32413
O25      0.59223   0.45977  -0.32721
O26     -0.12801  -0.67670  -0.31706
O27     -0.51137   0.14015  -0.32559
O28      0.66719   0.53739   0.32456
O29     -0.15215  -0.64735   0.32039
O30     -0.50704   0.12770   0.32728
O31      0.55450   0.54393   0.42277
O32      0.55703   0.31956   0.42363
O33      0.70392   0.53912   0.49897
O34      0.78217   0.44813   0.41445
O35     -0.54159  -0.00611   0.42567
O36     -0.31918   0.21841   0.40606
O37     -0.56052   0.14304   0.49820
O38      0.00336  -0.56006   0.41669
O39     -0.17152  -0.66787   0.50430
O40      0.55394   0.55673  -0.42288
O41      0.54526   0.32113  -0.42795
O42      0.77122   0.44863  -0.41058
O43     -0.55861  -0.00340  -0.42168
O44     -0.33005   0.22113  -0.40894
O45     -0.00516  -0.55773  -0.41418
O46      0.31940   0.54668  -0.41064
O47      0.54170   0.69912  -0.50022
O48      0.44180   0.77144  -0.42199
O49      0.21497  -0.32800  -0.42267
O50      0.15269  -0.54537  -0.49945
O51     -0.70792  -0.15604  -0.50278
O52      0.32775   0.54111   0.42337
O53      0.45680   0.76762   0.40436
O54      0.23066  -0.33067   0.42024
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Starting Wyckoff positions:
#
#    1     4h     0.3333   0.6667   0.2545
#    2    12l     0.4800   0.5867   0.2764
#    3    12l     0.6799   0.5164   0.4136
#
#   Coordination Sequence :
#
# PCOD1531783 V6B8O27         R =  0.0137  189
#   3
#   4 12 12
#    3   6   9  18  22  33  42  57  66  75
#    3   7  12  18  25  36  52  63  71  82
#    5  12  19  27  38  52  63  71  82  94
#
#_framework_density    9.99
#
