data_PCOD1531907
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B13O27       PCOD1531907 R =  0.0046
Probable space group: P 63/M M C
;
_chemical_formula_sum  "V3 B13 O27"
_cell_formula_units_Z    2
_cell_length_a         20.1192
_cell_length_b         20.1192
_cell_length_c         14.3490
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          5030.10
_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      0.00005  -0.00412   0.25104
B2      0.00075   0.00165   0.75533
V3      0.08162   0.17255   0.24583
V4     -0.18259  -0.08693   0.25557
V5      0.09377  -0.09358   0.24826
V6     -0.08390  -0.18119  -0.24968
V7      0.18361   0.09249  -0.24561
V8     -0.09348   0.09006  -0.24607
B9     -0.15803  -0.17908   0.41430
B10      0.18060   0.02286   0.41261
B11     -0.02744   0.15806   0.41285
B12      0.16048   0.18866   0.90998
B13     -0.18983  -0.02660   0.90968
B14      0.03146  -0.16447   0.91011
B15     -0.18517  -0.16246  -0.40478
B16      0.02553   0.17616  -0.40911
B17      0.15767  -0.02666  -0.40679
B18      0.18031   0.15903   0.09187
B19     -0.02434  -0.17833   0.09000
B20     -0.16076   0.02711   0.08977
B21      0.16083   0.18020  -0.40959
B22     -0.18477  -0.02870  -0.40570
B23      0.02948  -0.15968  -0.41285
B24     -0.15918  -0.17814   0.09559
B25      0.18362   0.02723   0.09083
B26     -0.03376   0.16311   0.08940
B27      0.17933   0.15432   0.40870
B28     -0.02331  -0.17732   0.40736
B29     -0.16199   0.02854   0.41748
B30     -0.17523  -0.15292   0.90973
B31      0.02502   0.18488   0.90946
B32      0.16149  -0.02903   0.91114
O1      0.04105   0.07041   0.22091
O2     -0.07818  -0.03909   0.25687
O3      0.03722  -0.04553   0.24792
O4     -0.03086  -0.07645   0.74888
O5      0.07914   0.04758   0.75392
O6     -0.04424   0.03486   0.76383
O7      0.01748   0.17492   0.33474
O8      0.15625   0.19030   0.16006
O9      0.02230   0.17959   0.15446
O10      0.14087   0.16729   0.33854
O11     -0.18713  -0.15046   0.34922
O12     -0.17935  -0.02371   0.16227
O13     -0.18679  -0.15544   0.16913
O14     -0.18056  -0.01921   0.34174
O15      0.15406  -0.02908   0.34069
O16      0.03052  -0.15839   0.15782
O17      0.15756  -0.02777   0.15937
O18      0.02828  -0.16034   0.33588
O19     -0.15096  -0.18189  -0.33571
O20     -0.02396  -0.18446  -0.34284
O21     -0.01866  -0.18310  -0.16307
O22     -0.14481  -0.17908  -0.15672
O23      0.17722   0.02580  -0.33613
O24      0.19060   0.15920  -0.33668
O25      0.18830   0.15869  -0.15499
O26      0.17758   0.02408  -0.15783
O27     -0.02830   0.14716  -0.33958
O28     -0.15880   0.02191  -0.33240
O29     -0.15908   0.03283  -0.15304
O30     -0.02861   0.15912  -0.16062
O31     -0.09320  -0.18253   0.39241
O32     -0.18014  -0.18352   0.50559
O33      0.19622   0.09654   0.39551
O34      0.17599  -0.00164   0.50281
O35     -0.10390   0.10329   0.40721
O36      0.00499   0.17760   0.50004
O37      0.09548   0.19222   0.89118
O38      0.19006   0.20332   0.99850
O39     -0.18424  -0.09080   0.89250
O40     -0.21027  -0.01515   0.99684
O41      0.10469  -0.10371   0.89833
O42      0.00387  -0.18918   0.99826
O43     -0.19674  -0.10139  -0.39165
O44      0.09777   0.18774  -0.39191
O45      0.10237  -0.10180  -0.39186
O46      0.18694   0.09559   0.11074
O47     -0.09131  -0.17796   0.10675
O48     -0.10663   0.10280   0.10385
O49      0.17925   0.17695  -0.50096
O50     -0.18160  -0.00273  -0.49494
O51      0.00393  -0.16928  -0.50324
O52     -0.20690  -0.21805   0.02300
O53      0.18549   0.00698   0.00005
O54     -0.01457   0.19962   0.00478
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.2500
#    2     6h     0.0884   0.1768   0.2500
#    3    24l    -0.1591  -0.1901   0.4145
#
#   Coordination Sequence :
#
# PCOD1531907 V3B13O27        R =  0.0046  194
#   3
#   2  6 24
#    3  12  12   6  14  12   6  14  12   0
#    5  10  12  14  14  10  14  12   6   0
#    3   8  13  14  14  13  11  12  13   0
#
#_framework_density    6.36
#
