data_PCOD1534653
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B23O42       PCOD1534653 R =  0.0126
Probable space group: P 3 1 2
;
_chemical_formula_sum  "V3 B23 O42"
_cell_formula_units_Z    1
_cell_length_a         17.5222
_cell_length_b         17.5222
_cell_length_c         16.3372
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          4343.96
_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     -0.00598  -0.00468   0.50448
V2      0.10338  -0.10222   0.51182
V3      0.10173   0.20090   0.50045
V4     -0.21423  -0.11664   0.50361
B5     -0.17634   0.06229   0.58730
B6     -0.05763  -0.24980   0.60056
B7      0.24974   0.18336   0.59714
B8     -0.05643   0.18625  -0.59122
B9      0.25489   0.05204  -0.59642
B10     -0.19185  -0.25403  -0.59799
B11     -0.02291   0.20706   0.61562
B12     -0.20343  -0.23984   0.61804
B13      0.24906   0.03621   0.61905
B14     -0.19850   0.03026  -0.60783
B15      0.23173   0.18670  -0.61608
B16     -0.02930  -0.22289  -0.61188
B17      0.36491   0.26913  -0.51903
B18     -0.27327   0.09180  -0.51402
B19     -0.08499  -0.36151  -0.51842
B20     -0.27745  -0.37126   0.51346
B21     -0.08887   0.27613   0.52064
B22      0.37742   0.08273   0.50815
B23     -0.24765   0.24702   0.50661
B24     -0.24704  -0.49143   0.48461
B25      0.49656   0.24126   0.49866
B26     -0.33394   0.34094   0.50189
O1      0.04968  -0.03627   0.52190
O2      0.02189   0.08339   0.50934
O3     -0.09429  -0.06430   0.49820
O4      0.02683  -0.18143   0.58752
O5      0.17435  -0.04205   0.59922
O6      0.18882  -0.01580   0.44765
O7      0.04483  -0.14687   0.41406
O8      0.17691   0.18375   0.56625
O9      0.05994   0.22054   0.59730
O10      0.02994   0.20923   0.42314
O11      0.15405   0.17726   0.41414
O12     -0.19925  -0.02233   0.56557
O13     -0.21181  -0.16693   0.60198
O14     -0.21951  -0.19722   0.42800
O15     -0.21166  -0.05112   0.41477
O16     -0.09177   0.12114   0.61223
O17     -0.22842   0.09367   0.55629
O18     -0.11993  -0.22853   0.62506
O19     -0.08345  -0.32636   0.55750
O20      0.23857   0.10775   0.63371
O21      0.32761   0.23662   0.55639
O22     -0.11357   0.10023  -0.61355
O23     -0.08845   0.23269  -0.54976
O24      0.23508   0.11116  -0.63249
O25      0.33834   0.08191  -0.56549
O26     -0.10567  -0.21945  -0.62272
O27     -0.23309  -0.33406  -0.55846
O28     -0.04419   0.26818   0.58659
O29     -0.26355  -0.31652   0.57903
O30      0.32407   0.05339   0.57635
O31     -0.25984   0.05217  -0.58097
O32      0.30848   0.25466  -0.58334
O33     -0.04186  -0.30131  -0.57995
O34      0.44287   0.27013  -0.53364
O35     -0.28570   0.16291  -0.52464
O36     -0.16009  -0.43972  -0.53727
O37     -0.28718  -0.45343   0.52751
O38     -0.16175   0.28497   0.53307
O39      0.46074   0.15408   0.51961
O40     -0.29143   0.29332   0.50690
O41     -0.29340  -0.57880   0.46333
O42      0.57929   0.30233   0.52496
#
#_symmetry_space_group_name_H-M  P 3 1 2
#_symmetry_Int_Tables_number  149
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.0000   0.5000
#    2     3k     0.1017  -0.1017   0.5000
#    3     6l    -0.2037   0.0713   0.6243
#    4     6l    -0.0171   0.2021   0.6299
#    5     6l     0.3673   0.2799  -0.5153
#    6     3k    -0.2470   0.2470   0.5000
#    7     1f    -0.3333   0.3333   0.5000
#
#   Coordination Sequence :
#
# PCOD1534653 V3B23O42        R =  0.0126  149
#   6
#   1  3 12  6  3  1
#    3  12   6   3   3   6  12  24  12   0
#    5   8   8   4   5   9  18  12  28   0
#    3   7   8   7   7  11  10  22  26   0
#    3   5   6  10  13   7  13  20  20   0
#    3   6   6  13  11  14  16  12  12   0
#    3   6  12   6  15  21  12   6  12   0
#
#_framework_density    5.99
#
