data_PCOD1530869
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V6B4O21        PCOD1530869 R =  0.0066
Probable space group: I 41 3 2
;
_chemical_formula_sum  "V6 B4 O21"
_cell_formula_units_Z    4
_cell_length_a         14.2205
_cell_length_b         14.2205
_cell_length_c         14.2205
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2875.74
_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      0.20549   0.20914   0.21224
B2      0.29298   0.78936   0.71949
B3      0.78529   0.71222   0.29368
B4      0.71058   0.29709   0.79466
B5      0.95958   0.46058   0.03282
B6      0.52906   0.53679   0.53056
B7      0.45564   0.02592   0.96525
B8      0.04066   0.95372   0.45776
B9      0.71661   0.72195   0.71418
B10      0.78302   0.28340   0.21573
B11      0.28842   0.20851   0.78551
B12      0.20135   0.78759   0.30185
B13      0.46558   0.96100   0.53735
B14      0.04010   0.04630   0.04136
B15      0.96019   0.54035   0.45313
B16      0.54244   0.44070   0.94813
V17     -0.00948  -0.00121   0.24971
V18      0.49804   0.00331  -0.25147
V19      0.24855  -0.01389   0.00256
V20     -0.25267   0.50358   0.00100
V21      0.00188   0.25250  -0.01387
V22      0.00420  -0.25532   0.50681
V23     -0.25294   0.24811   0.00527
V24     -0.24959  -0.23768   0.50588
V25     -0.25045   0.49729   0.25613
V26      0.24664  -0.00337   0.25296
V27     -0.00514   0.24402   0.24032
V28      0.49852   0.25140  -0.24718
V29      0.49766   0.49638  -0.26125
V30      0.00552   0.49837   0.24492
V31     -0.25355   0.50694   0.50104
V32      0.25157  -0.00342   0.49626
V33      0.49590  -0.25417   0.49856
V34      0.49822   0.23190   0.00576
V35      0.24862  -0.25885   0.51008
V36      0.25185   0.24022   0.00290
V37      0.24185  -0.00053  -0.25207
V38     -0.24784   0.50775  -0.25049
V39      0.50359  -0.24985  -0.24594
V40     -0.00637  -0.24747   0.25152
O1      0.24558   0.12215   0.22511
O2      0.12230   0.23216   0.25605
O3      0.22186   0.25155   0.12708
O4      0.28148   0.74521   0.63416
O5      0.24533   0.87089   0.73959
O6      0.37605   0.76312   0.76152
O7      0.75031   0.62424   0.27514
O8      0.76391   0.75289   0.37863
O9      0.86562   0.74119   0.24867
O10      0.62423   0.27591   0.75716
O11      0.73851   0.25518   0.87718
O12      0.75143   0.38099   0.76984
O13      0.87655   0.50354   0.00848
O14      0.98850   0.38060  -0.01336
O15      1.00026   0.48570   0.11685
O16      0.62119   0.50757   0.52831
O17      0.50697   0.61896   0.48473
O18      0.48275   0.52241   0.61418
O19      0.48925   0.02437   0.87481
O20      0.37650  -0.02410   0.98995
O21      0.47587   0.10573   1.01611
O22     -0.00570   0.96712   0.37413
O23      0.02031   0.87232   0.50601
O24      0.12531   0.99803   0.47251
O25      0.73748   0.77097   0.63346
O26      0.63146   0.74069   0.75576
O27      0.75548   0.63446   0.72816
O28      0.75523   0.24116   0.13349
O29      0.74702   0.37041   0.23722
O30      0.86742   0.25695   0.25496
O31      0.37323   0.22657   0.74275
O32      0.28156   0.23298   0.87862
O33      0.24384   0.12782   0.75670
O34      0.24524   0.87173   0.28333
O35      0.21297   0.74265   0.38650
O36      0.12149   0.76483   0.25220
O37      0.37758   0.99667   0.52009
O38      0.48616   0.87335   0.50247
O39      0.50661   0.98207   0.62226
O40     -0.00601   0.03036   0.12476
O41      0.12141   0.00057   0.01651
O42      0.01464   0.12471  -0.00944
O43      1.00619   0.51136   0.37317
O44      0.87171   0.50621   0.47223
O45      0.99003   0.61665   0.50469
O46      0.50438   0.46682   0.86332
O47      0.52022   0.35792   0.99230
O48      0.62186   0.49028   0.97195
O49      0.11867  -0.00363   0.24690
O50     -0.01409   0.12263   0.28172
O51     -0.01643  -0.12461   0.21670
O52      0.52385   0.12766  -0.27241
O53      0.37009  -0.00374  -0.25748
O54      0.51128  -0.12233  -0.22831
O55      0.25861  -0.03145   0.12890
O56      0.26289   0.11284   0.01462
O57      0.23928  -0.00659  -0.12465
O58     -0.24656   0.37596   0.01263
O59     -0.25315   0.51683   0.12930
O60     -0.23617   0.52933  -0.12444
O61     -0.12528   0.24051  -0.00316
O62      0.01309   0.25662   0.11393
O63      0.12909   0.26455  -0.02678
O64     -0.12205  -0.23824   0.51949
O65      0.12583  -0.26738   0.54500
O66     -0.00730  -0.25635   0.37921
O67     -0.37538   0.20990   0.01045
O68     -0.37674  -0.24228   0.49201
O69     -0.24831  -0.36585   0.51661
O70     -0.12242   0.49668   0.24982
O71     -0.28190   0.47829   0.37916
O72      0.27585   0.02649   0.37410
O73      0.00744   0.37062   0.25682
O74      0.47477   0.37189  -0.28633
O75      0.49870   0.22117  -0.12220
O76      0.62530   0.50675  -0.27095
O77      0.49158   0.62238  -0.23394
O78      0.00530   0.62614   0.23518
O79     -0.22592   0.48771   0.62462
O80      0.24692  -0.13084   0.50969
O81      0.22896   0.00957   0.62151
O82      0.37081  -0.26131   0.47241
O83      0.50258  -0.26356   0.62652
O84      0.37538   0.25577   0.03489
#
#_symmetry_space_group_name_H-M  I 41 3 2
#_symmetry_Int_Tables_number  214
#
#   Starting Wyckoff positions:
#
#    1    16e     0.2029   0.2029   0.2029
#    2    24f    -0.0171   0.0000   0.2500
#
#   Coordination Sequence :
#
# PCOD1530869 V6B4O21         R =  0.0066  214
#   2
#  16 24
#    3   9  16  24  39  63  91 119 151 198
#    5  10  16  26  42  68  99 126 161 214
#
#_framework_density   13.91
#
