data_PCOD1530420
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V6B8O27        PCOD1530420 R =  0.0139
Probable space group: P 42/M C M
;
_chemical_formula_sum  "V6 B8 O27"
_cell_formula_units_Z    2
_cell_length_a         14.2774
_cell_length_b         14.2774
_cell_length_c         12.5898
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2566.35
_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      0.16368  -0.00512   0.25054
V2      0.83174  -0.00219   0.24803
V3     -0.02192   0.15126   0.73953
V4      0.00201   0.83372   0.73941
V5      0.82821  -0.01668   0.76072
V6      0.15343   0.00126   0.74679
V7     -0.00108   0.84290   0.24813
V8      0.00040   0.16041   0.25217
B9      0.37559   0.01003   0.25227
B10     -0.37965   0.02189   0.24830
B11     -0.00446   0.36699  -0.25348
B12     -0.01878  -0.37358  -0.25063
B13     -0.37901  -0.02060  -0.23574
B14      0.36670   0.02193  -0.25531
B15     -0.02015  -0.37232   0.25025
B16     -0.02037   0.37260   0.25552
V17     -0.10093  -0.09078   0.49857
V18      0.08115   0.08663   0.49856
V19      0.09631  -0.08764  -0.00525
V20     -0.08825   0.08639   0.00106
B21      0.00176   0.49756   0.10457
B22      0.50599   0.01658   0.60468
B23      0.02016   0.49966   0.39618
B24      0.48438  -0.01118  -0.09885
B25     -0.00141   0.49945  -0.10976
B26      0.49817  -0.02562   0.39752
B27     -0.03222   0.49462   0.60264
B28      0.50037  -0.02369   0.10421
O1      0.11523   0.11076   0.22156
O2      0.28407   0.03708   0.23814
O3      0.13622   0.01769   0.39250
O4      0.15937  -0.02960   0.10566
O5      0.12011  -0.12387   0.27598
O6      0.95006   0.04369   0.27013
O7      0.71357   0.04521   0.25572
O8      0.82922  -0.03944   0.38840
O9      0.84096   0.03270   0.10759
O10      0.88092  -0.11679   0.21504
O11      0.09693   0.11351   0.77569
O12      0.01777   0.15287   0.60057
O13     -0.14225   0.10533   0.72936
O14      0.01572   0.27328   0.75122
O15     -0.04618   0.15072   0.88293
O16      0.03562   0.95593   0.71619
O17     -0.04015   0.83666   0.59956
O18      0.02888   0.70956   0.75932
O19      0.04014   0.85629   0.87812
O20     -0.11503   0.87005   0.78186
O21      0.84075  -0.04045   0.61694
O22      0.70694   0.01860   0.78526
O23      0.85252   0.01166   0.90173
O24      0.15315   0.03443   0.60425
O25      0.27953  -0.01814   0.73580
O26      0.16309  -0.02220   0.89209
O27     -0.04106   0.72153   0.25349
O28     -0.03096   0.85597   0.39024
O29      0.02935   0.86035   0.10671
O30     -0.04429   0.27966   0.25984
O31      0.03113   0.16145   0.39375
O32     -0.03137   0.15033   0.11126
O33      0.41345  -0.00430   0.35122
O34      0.42155  -0.02831   0.16678
O35     -0.42171  -0.00812   0.34051
O36     -0.41468  -0.01212   0.15420
O37      0.02208   0.42334  -0.17035
O38     -0.02956   0.40917  -0.34711
O39     -0.03644  -0.42159  -0.15771
O40     -0.00910  -0.42590  -0.34181
O41     -0.43712  -0.04119  -0.15220
O42     -0.41720  -0.00242  -0.33353
O43      0.40939   0.01985  -0.15742
O44      0.42212   0.03137  -0.34396
O45     -0.01475  -0.41833   0.15459
O46      0.01150  -0.41842   0.33913
O47     -0.01692   0.41606   0.15842
O48      0.02109   0.41660   0.34065
O49     -0.00599  -0.00588   0.51531
O50      0.01339   0.00906  -0.00852
O51      0.01677   0.49786  -0.00295
O52      0.50277  -0.02523   0.50648
O53     -0.02171   0.49710   0.49448
O54      0.49161   0.01594   0.00535
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Starting Wyckoff positions:
#
#    1     8l     0.1591   0.0000   0.2500
#    2     8l     0.3635   0.0000   0.2500
#    3     4j    -0.0796  -0.0796   0.5000
#    4     8k     0.0000   0.5000   0.1185
#
#   Coordination Sequence :
#
# PCOD1530420 V6B8O27         R =  0.0139  132
#   4
#   8  8  4  8
#    5  11  20  27  35  50  71  97 122 147
#    3   7  14  23  35  46  61  83 110 145
#    5  12  20  28  32  46  72  98 128 144
#    3   5  12  23  35  48  57  75 108 142
#
#_framework_density   10.91
#
