data_PCOD1531724
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B19O36       PCOD1531724 R =  0.0131
Probable space group: P 63 M C
;
_chemical_formula_sum  "V3 B19 O36"
_cell_formula_units_Z    2
_cell_length_a         19.6324
_cell_length_b         19.6324
_cell_length_c         18.9146
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          6313.57
_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      0.32875   0.66301   0.76632
B2      0.66760   0.33016   0.26446
V3      0.38988  -0.39490   0.87665
V4      0.38577   0.77943   0.87891
V5     -0.78845  -0.39871   0.87879
V6     -0.39155   0.39409   1.37148
V7     -0.39107  -0.78112   1.38144
V8      0.78509   0.39537   1.37615
B9     -0.28542   0.56407   1.31652
B10     -0.55919  -0.84728   1.32214
B11      0.84962   0.28914   1.32718
B12      0.28469  -0.56166   1.81870
B13      0.55444   0.84659   1.82134
B14     -0.85102  -0.29135   1.82598
B15     -0.56325   0.28594   1.32152
B16      0.85020   0.56451   1.31723
B17     -0.28492  -0.84454   1.32984
B18      0.55877  -0.28667   1.82285
B19     -0.85279  -0.56766   1.82353
B20      0.27990   0.84501   1.82690
B21      0.86951   0.60331   1.18477
B22     -0.60591   0.26170   1.19107
B23     -0.26411  -0.86561   1.19632
B24     -0.87121  -0.60248   1.68977
B25      0.60129  -0.26311   1.69227
B26      0.26357   0.86515   1.69189
B27     -0.60083  -0.86823   1.18948
B28     -0.26229   0.60445   1.18570
B29      0.86724   0.26475   1.19399
B30      0.60065   0.86733   1.69008
B31      0.26124  -0.60059   1.68526
B32     -0.86637  -0.26615   1.69212
B33      0.33234  -0.46835   1.61834
B34      0.46973   0.80572   1.62018
B35     -0.80003  -0.33009   1.61859
B36     -0.33480   0.46609   2.12439
B37     -0.47001  -0.80432   2.12015
B38      0.80212   0.33116   2.12365
B39      0.46688  -0.33087   1.62531
B40     -0.80462  -0.46913   1.62041
B41      0.33498   0.80616   1.62074
B42     -0.47155   0.33086   2.12442
B43      0.80080   0.46664   2.12246
B44     -0.33375  -0.80471   2.12450
O1      0.36430   0.74069   0.78836
O2      0.36999   0.62585   0.78682
O3      0.25098   0.62142   0.78840
O4      0.74535   0.37055   0.28609
O5      0.62777   0.36920   0.28307
O6      0.62873   0.25375   0.28966
O7      0.28819  -0.42337   0.90122
O8      0.41422  -0.29439   0.90100
O9      0.34834  -0.49856   0.84992
O10      0.49420  -0.35085   0.85182
O11      0.48884   0.84258   0.85168
O12      0.34082   0.83987   0.85762
O13      0.28582   0.70222   0.90378
O14     -0.84941  -0.35560   0.85347
O15     -0.85021  -0.50280   0.85395
O16     -0.34929   0.49666   1.34176
O17     -0.49589   0.34981   1.34703
O18     -0.29051   0.42175   1.39705
O19     -0.41742   0.29463   1.40129
O20     -0.49493  -0.84368   1.35520
O21     -0.34793  -0.84312   1.36011
O22     -0.28969  -0.70460   1.40341
O23      0.84774   0.35290   1.35522
O24      0.84565   0.49845   1.34723
O25     -0.29066   0.59701   1.25392
O26     -0.21135   0.57693   1.33241
O27     -0.58422  -0.88269   1.25705
O28     -0.57398  -0.78732   1.33760
O29      0.88297   0.29446   1.26196
O30      0.78895   0.21636   1.34656
O31      0.29137  -0.58799   1.75313
O32      0.21055  -0.57771   1.83815
O33      0.58204   0.88187   1.75674
O34      0.56866   0.78636   1.83787
O35     -0.88228  -0.29660   1.75967
O36     -0.79314  -0.21659   1.84466
O37     -0.59595   0.29136   1.25876
O38      0.88681   0.59202   1.25313
O39     -0.29258  -0.87921   1.26479
O40      0.58967  -0.29380   1.75994
O41     -0.88874  -0.59446   1.75883
O42      0.29031   0.87789   1.76081
O43      0.81726   0.63082   1.17944
O44      0.85576   0.54324   1.13845
O45     -0.63012   0.18260   1.18505
O46     -0.54677   0.30978   1.14467
O47     -0.31194  -0.85733   1.14764
O48     -0.18422  -0.81514   1.18872
O49     -0.85987  -0.54184   1.64532
O50     -0.81838  -0.62866   1.67997
O51      0.54262  -0.30899   1.64485
O52      0.63067  -0.18302   1.68691
O53      0.31179   0.85827   1.64283
O54      0.18372   0.81395   1.68519
O55     -0.54561  -0.85895   1.13944
O56     -0.31099   0.54299   1.14172
O57      0.85659   0.31081   1.14503
O58      0.54644   0.85772   1.63867
O59      0.30990  -0.54438   1.63703
O60     -0.85463  -0.31078   1.64242
O61      0.40809  -0.40831   1.62847
O62      0.27243  -0.45120   1.61412
O63      0.41251   0.82615   1.62642
O64      0.44734   0.72713   1.61937
O65     -0.81955  -0.40784   1.62064
O66     -0.72243  -0.27182   1.61608
O67     -0.41210   0.40776   2.12995
O68     -0.27724   0.44596   2.11950
O69     -0.41048  -0.82129   2.12826
O70     -0.45215  -0.72702   2.11691
O71      0.81939   0.40807   2.12859
O72      0.72479   0.27252   2.11778
#
#_symmetry_space_group_name_H-M  P 63 M C
#_symmetry_Int_Tables_number  186
#
#   Starting Wyckoff positions:
#
#    1     2b     0.3333   0.6667   0.7695
#    2     6c     0.3997  -0.3997   0.8969
#    3    12d    -0.2778   0.5745   1.3127
#    4    12d     0.8837   0.6151   1.1828
#    5    12d     0.3417  -0.4706   1.6344
#
#   Coordination Sequence :
#
# PCOD1531724 V3B19O36        R =  0.0131  186
#   5
#   2  6 12 12 12
#    3   6   6   6   0   0   0   0   0   0
#    5   6   6   4   0   0   0   0   0   0
#    3   6   6   5   1   0   0   0   0   0
#    3   4   7   6   1   0   0   0   0   0
#    3   5   6   6   1   0   0   0   0   0
#
#_framework_density    6.97
#
