data_PCOD1532281
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V6B16O39       PCOD1532281 R =  0.0129
Probable space group: P 6/M M M
;
_chemical_formula_sum  "V6 B16 O39"
_cell_formula_units_Z    2
_cell_length_a         19.5403
_cell_length_b         19.5403
_cell_length_c         19.8311
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          6557.52
_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      0.32889   0.66815   0.49218
B2      0.67241   0.33956   0.47497
B3      0.26516   0.51755   0.48795
B4     -0.52261  -0.25867   0.49066
B5      0.26176  -0.25408   0.52308
B6     -0.26039  -0.51556   0.52867
B7      0.52215   0.26122   0.50476
B8     -0.25142   0.26447   0.50881
V9      0.10285   0.38077   0.49500
V10     -0.38127  -0.27602   0.49868
V11      0.27865  -0.10039   0.50336
V12     -0.10036  -0.37367   0.50027
V13      0.37767   0.27716   0.50395
V14     -0.27608   0.10117   0.50236
V15      0.38061   0.10087   0.50235
V16     -0.27779  -0.37351   0.50050
V17     -0.09519   0.27478   0.49962
V18     -0.38027  -0.09848   0.49690
V19      0.27659   0.37357   0.49647
V20      0.10068  -0.27843   0.50108
B21      0.21951  -0.07575   0.37230
B22      0.07709   0.29067   0.36816
B23     -0.30377  -0.22234   0.36874
B24     -0.21395   0.07333   0.37332
B25     -0.07538  -0.28235   0.37207
B26      0.29576   0.21710   0.37247
B27     -0.07650   0.21845  -0.36726
B28      0.29479   0.07877  -0.36873
B29     -0.21686  -0.29061  -0.37093
B30      0.07737  -0.21158  -0.37109
B31     -0.29174  -0.07503  -0.37221
B32      0.21334   0.29115  -0.37194
B33     -0.21237   0.07894  -0.36842
B34     -0.07584  -0.28286  -0.37233
B35      0.29115   0.21479  -0.36773
B36      0.21828  -0.07600  -0.36664
B37      0.07827   0.29454  -0.37303
B38     -0.29878  -0.21496  -0.37099
B39      0.07764  -0.20870   0.37320
B40     -0.29675  -0.08064   0.36891
B41      0.21673   0.29306   0.36760
B42     -0.07757   0.21157   0.36910
B43      0.29598   0.07968   0.37163
B44     -0.21792  -0.29465   0.37057
O1      0.29551   0.59176   0.51526
O2      0.30976   0.71402   0.53160
O3      0.40285   0.69992   0.46397
O4      0.59171   0.29279   0.46913
O5      0.70983   0.29593   0.47425
O6      0.70162   0.40458   0.51637
O7      0.18577   0.47796   0.47327
O8      0.29923   0.47498   0.51070
O9     -0.48240  -0.29602   0.51113
O10     -0.48063  -0.17866   0.47900
O11      0.29544  -0.18333   0.48913
O12      0.18072  -0.29706   0.52410
O13     -0.17940  -0.47289   0.52275
O14     -0.29942  -0.47487   0.51428
O15      0.47871   0.29756   0.49109
O16      0.48051   0.18190   0.51979
O17     -0.29095   0.18442   0.52150
O18     -0.17392   0.29793   0.48829
O19      0.00188   0.36408   0.49722
O20      0.17130   0.34195   0.49361
O21      0.08715   0.35503   0.40502
O22      0.09128   0.35626   0.58514
O23     -0.29474  -0.28948   0.49842
O24     -0.34561  -0.16988   0.49413
O25     -0.37037  -0.27175   0.40608
O26     -0.36470  -0.26163   0.59023
O27      0.36400  -0.00003   0.50230
O28      0.17237  -0.17210   0.50311
O29      0.26859  -0.09010   0.41251
O30      0.26950  -0.08795   0.59390
O31     -0.17180  -0.33915   0.50134
O32     -0.00121  -0.36178   0.49969
O33     -0.08602  -0.34577   0.41062
O34     -0.08588  -0.34685   0.59017
O35      0.34479   0.17140   0.50385
O36      0.36475   0.36368   0.50069
O37      0.35936   0.26659   0.41255
O38      0.35463   0.26781   0.59411
O39     -0.16913   0.16960   0.50250
O40     -0.36375   0.00232   0.50008
O41     -0.26433   0.08712   0.41230
O42     -0.26597   0.08849   0.59301
O43      0.35834   0.09085   0.41179
O44      0.35845   0.08966   0.59319
O45     -0.26552  -0.36132   0.40821
O46     -0.26693  -0.35755   0.59246
O47     -0.08932   0.26312   0.40850
O48     -0.08650   0.26953   0.59127
O49     -0.35909  -0.08638   0.40616
O50     -0.35332  -0.08656   0.58656
O51      0.27060   0.35672   0.40530
O52      0.26354   0.35323   0.58731
O53      0.08629  -0.26252   0.41192
O54      0.08515  -0.26638   0.59077
O55      0.14178  -0.13405   0.36635
O56      0.23885   0.00166   0.36179
O57      0.13926   0.27616   0.36556
O58      0.00002   0.23058   0.35997
O59     -0.28512  -0.14441   0.36502
O60     -0.24541  -0.24221   0.36338
O61     -0.23477  -0.00435   0.36146
O62     -0.13758   0.13426   0.36504
O63      0.00180  -0.22308   0.36300
O64     -0.13850  -0.26986   0.36595
O65      0.23651   0.23476   0.36175
O66      0.27918   0.13999   0.36651
O67     -0.13610   0.14069  -0.36404
O68      0.00127   0.23824  -0.35867
O69      0.27704   0.13851  -0.36372
O70      0.23700   0.00140  -0.35751
O71     -0.13819  -0.26905  -0.36775
O72     -0.24157  -0.23611  -0.36452
O73      0.00157  -0.22525  -0.36133
O74      0.14098  -0.13663  -0.36367
O75     -0.23206   0.00122  -0.35987
O76     -0.27813  -0.13701  -0.36289
O77      0.23152   0.23249  -0.36006
O78      0.13690   0.27588  -0.36542
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Starting Wyckoff positions:
#
#    1     2d     0.3333   0.6667   0.5000
#    2     6m     0.2586   0.5172   0.5000
#    3    12q     0.1084   0.3873   0.5000
#    4    24r     0.2271  -0.0840   0.3549
#
#   Coordination Sequence :
#
# PCOD1532281 V6B16O39        R =  0.0129  191
#   4
#   2  6 12 24
#    3   6  18  24  21  27  30  45  33   0
#    3   8  12  20  26  25  38  37  48   0
#    5   8  10  14  25  33  34  40  46   0
#    3   6   8  10  14  24  31  33  40   0
#
#_framework_density    6.71
#
