data_PCOD1533662
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V5B11O29       PCOD1533662 R =  0.0119
Probable space group: P 4 B M
;
_chemical_formula_sum  "V5 B11 O29"
_cell_formula_units_Z    2
_cell_length_a         11.4148
_cell_length_b         11.4148
_cell_length_c         20.7600
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2704.97
_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      0.34357   0.55199   0.50432
B2      0.66094   0.45099   0.49937
B3      0.45399   0.34584   0.50927
B4      0.55085   0.65750   0.49897
B5      0.84272   0.95151   0.50428
B6      0.16130   0.05008   0.50241
B7      0.95284   0.15609   0.50765
B8      0.05118   0.84531   0.49896
B9      0.15770   0.66280   0.55494
B10     -0.15657   0.34331   0.55443
B11      0.32782   0.17454   0.55709
B12      0.67172  -0.17533   0.55770
B13      0.16767   0.64004   0.68289
B14     -0.14798   0.33388   0.68341
B15      0.34643   0.14740   0.67990
B16      0.67367  -0.15301   0.68381
B17      0.51948   0.01471   0.71813
B18      0.00622   0.49236   0.72724
V19      0.51341  -0.00174   0.86988
V20      0.01133   0.49053   0.87593
B21      0.27460   0.78720   0.76341
B22     -0.27393   0.21550   0.77239
B23      0.24173   0.28052   0.76613
B24      0.79355  -0.29231   0.76522
V25      0.29488   0.42376   0.88314
V26     -0.28335  -0.43816   0.87628
V27     -0.42631   0.27488   0.88497
V28      0.43187  -0.29976   0.86869
V29      0.80058   0.06993   0.88435
V30      0.21502   0.91189   0.88405
V31      0.08494   0.20192   0.87364
V32      0.92187   0.78313   0.88124
O1      0.37390   0.43591   0.50922
O2      0.43316   0.63204   0.49886
O3      0.23518   0.59143   0.52289
O4      0.57102   0.37080   0.50277
O5      0.63078   0.56739   0.49612
O6      0.76916   0.41593   0.52098
O7      0.41538   0.23652   0.52711
O8      0.58992   0.76265   0.52335
O9      0.93443   0.87411   0.49805
O10      0.87043   1.06835   0.50917
O11      0.73862   0.90896   0.52790
O12      0.26764   0.08811   0.52519
O13      0.06933   0.12822   0.50228
O14      0.13399  -0.06693   0.49848
O15      0.91760   0.26800   0.52285
O16      0.08569   0.73725   0.52111
O17      0.17123   0.67842   0.62014
O18     -0.17610   0.32692   0.61919
O19      0.30809   0.19102   0.62184
O20      0.68677  -0.19615   0.62227
O21      0.09925   0.54415   0.69667
O22      0.19645   0.71629   0.73146
O23     -0.05189   0.39883   0.70071
O24     -0.22467   0.29172   0.72884
O25      0.44255   0.07477   0.67931
O26      0.31815   0.20662   0.73514
O27      0.60536  -0.05557   0.69289
O28      0.73024  -0.20661   0.73408
O29      0.49315   0.00738   0.78255
O30     -0.01517   0.51972   0.79072
O31      0.51199  -0.16144   0.86507
O32      0.67203  -0.01188   0.85567
O33      0.49648   0.14047   0.91000
O34      0.35443  -0.00940   0.87895
O35      0.16829   0.51635   0.86570
O36     -0.00538   0.33330   0.86090
O37      0.00265   0.64698   0.89351
O38     -0.14582   0.48691   0.89327
O39      0.22699   0.87872   0.79807
O40      0.37350   0.73389   0.78820
O41     -0.37635   0.25138   0.80177
O42     -0.19898   0.14069   0.80461
O43      0.29253   0.37123   0.79974
O44      0.14320   0.22984   0.79252
O45      0.73019  -0.38166   0.79376
O46      0.89348  -0.25664   0.79712
O47      0.20151   0.29880   0.90401
O48      0.43126   0.34511   0.89795
O49      0.38221   0.54936   0.85696
O50     -0.42507  -0.36653   0.88610
O51     -0.35333  -0.58272   0.88525
O52     -0.21159  -0.30013   0.90139
O53     -0.29443   0.19368   0.90905
O54      0.30443  -0.21962   0.90079
O55      0.94838   0.12775   0.89740
O56      0.85683  -0.07678   0.90481
O57      0.06526   0.85527   0.88344
O58      0.14950   1.05557   0.86699
#
#_symmetry_space_group_name_H-M  P 4 B M
#_symmetry_Int_Tables_number  100
#
#   Starting Wyckoff positions:
#
#    1     8d     0.3342   0.5440   0.5022
#    2     4c     0.1830   0.6830   0.5491
#    3     4c     0.1522   0.6522   0.6976
#    4     2b     0.5000   0.0000   0.7142
#    5     2b     0.5000   0.0000   0.8665
#    6     4c     0.2908   0.7908   0.7420
#    7     8d     0.2643   0.4554   0.8779
#
#   Coordination Sequence :
#
# PCOD1533662 V5B11O29        R =  0.0119  100
#   7
#   8  4  4  2  2  4  8
#    3   5   9  17  26  34  43  57  67  76
#    3   6  10  19  31  39  53  56  77  82
#    3   6  13  25  36  51  59  75  84 106
#    3   8  14  26  42  44  68  74  90 104
#    5  12  22  38  48  68  74  98 108 124
#    3   7  19  31  41  57  70  88 105 113
#    5  13  23  37  53  68  83  96 112 126
#
#_framework_density   11.83
#
