data_PCOD1530709
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V6B16O39       PCOD1530709 R =  0.0099
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V6 B16 O39"
_cell_formula_units_Z    1
_cell_length_a         14.1048
_cell_length_b         14.1048
_cell_length_c         18.5374
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3193.85
_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     -0.00574  -0.00111   0.50528
B2     -0.10609   0.11311   0.51653
B3     -0.12366  -0.22098   0.48894
B4      0.21192   0.10486   0.50299
V5     -0.33289   0.08283   0.50295
V6     -0.07668  -0.40492   0.50074
V7      0.41692   0.32646   0.50142
V8     -0.08631   0.33216   0.49868
V9      0.40733   0.07428   0.50342
V10     -0.33679  -0.43412   0.50293
B11      0.48349   0.32902   0.65947
B12     -0.33165   0.14457   0.66231
B13     -0.13908  -0.47610   0.66237
B14      0.48504   0.33488  -0.66099
B15     -0.33592   0.13785  -0.65531
B16     -0.14567  -0.47420  -0.65479
B17     -0.32703  -0.47963   0.66310
B18     -0.14487   0.33588   0.66085
B19      0.47666   0.13862   0.66324
B20     -0.33456  -0.47645  -0.66032
B21     -0.15162   0.33096  -0.65815
B22      0.47619   0.14091  -0.65449
O1     -0.04798   0.06588   0.49084
O2     -0.07482  -0.11205   0.50695
O3      0.10334   0.04671   0.52188
O4     -0.21764   0.05763   0.50596
O5     -0.05166   0.22560   0.52033
O6     -0.05778  -0.26714   0.49171
O7     -0.23445  -0.28807   0.49897
O8      0.27344   0.21700   0.50889
O9      0.26676   0.04851   0.49098
O10     -0.23212   0.22944   0.50066
O11     -0.33370   0.08768   0.60143
O12     -0.47520   0.05188   0.50098
O13     -0.33049   0.08260   0.40429
O14     -0.22562  -0.46548   0.49945
O15     -0.08659  -0.42725   0.59906
O16     -0.08435  -0.53751   0.49354
O17     -0.08161  -0.41055   0.40137
O18      0.45734   0.22163   0.50227
O19      0.42418   0.32809   0.60031
O20      0.44022   0.34152   0.40347
O21      0.51510   0.47389   0.50706
O22     -0.09147   0.34468   0.59688
O23     -0.09064   0.33041   0.39964
O24      0.42381   0.08202   0.60183
O25      0.41638   0.08171   0.40439
O26     -0.32966  -0.42728   0.60117
O27     -0.34534  -0.43557   0.40469
O28      0.46934   0.22948   0.68115
O29      0.58005   0.42190   0.67696
O30     -0.23441   0.23730   0.67932
O31     -0.42774   0.14067   0.68188
O32     -0.22708  -0.46579   0.68327
O33     -0.13911  -0.56913   0.68493
O34      0.47724   0.23522  -0.67488
O35      0.57620   0.42854  -0.68469
O36     -0.24294   0.23268  -0.67527
O37     -0.43455   0.13055  -0.67182
O38     -0.23272  -0.46203  -0.67563
O39     -0.15240  -0.57306  -0.66971
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.0000   0.5000
#    2     3k    -0.1127   0.1127   0.5000
#    3     6m    -0.3353   0.0699   0.5000
#    4    12o     0.4889   0.3319   0.6688
#
#   Coordination Sequence :
#
# PCOD1530709 V6B16O39        R =  0.0099  187
#   4
#   1  3  6 12
#    3   6  18  24  18  12  24  66  63   0
#    3   8  12  18  20  20  32  42  55   0
#    5   8   9   9  18  32  40  33  27   0
#    3   6   7   7   8  18  32  40  33   0
#
#_framework_density    6.89
#
