data_PCOD1531774
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V6B4O21        PCOD1531774 R =  0.0133
Probable space group: P -6 C 2
;
_chemical_formula_sum  "V6 B4 O21"
_cell_formula_units_Z    2
_cell_length_a         17.4660
_cell_length_b         17.4660
_cell_length_c          6.8309
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1804.68
_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      0.00141  -0.00250   0.25222
B2     -0.00493   0.00211   0.74363
B3     -0.15464  -0.00317   0.27222
B4      0.01226  -0.15147   0.22818
B5      0.15247   0.15492   0.23971
B6      0.00579   0.16328  -0.24375
B7      0.14918  -0.00136  -0.29109
B8     -0.16157  -0.15424  -0.23330
V9      0.15992  -0.13058  -0.02480
V10      0.15214   0.29827  -0.00588
V11     -0.29088  -0.14207   0.02076
V12      0.15206  -0.14416   0.47992
V13      0.14741   0.28687   0.50128
V14     -0.29226  -0.14120   0.52005
V15      0.26975  -0.26201   0.00252
V16      0.26415   0.53362  -0.01340
V17     -0.53160  -0.26697   0.00414
V18      0.26514  -0.27226   0.48250
V19      0.26961   0.52678   0.50909
V20     -0.53225  -0.26838   0.48834
O1     -0.07072   0.00832   0.27265
O2     -0.00900  -0.08575   0.24432
O3      0.08356   0.06962   0.22154
O4     -0.01054   0.07748   0.76028
O5      0.07576   0.00852   0.71193
O6     -0.07868  -0.07982   0.76325
O7     -0.20179  -0.03345   0.09928
O8     -0.20254  -0.03267   0.44402
O9      0.04826  -0.15943   0.05487
O10      0.04093  -0.17451   0.39522
O11      0.17215   0.20957   0.07912
O12      0.16229   0.19540   0.41893
O13      0.03944   0.21313  -0.07490
O14      0.03461   0.20758  -0.42098
O15      0.17316  -0.02622  -0.12073
O16      0.16666  -0.03532  -0.45703
O17     -0.20828  -0.17059  -0.06005
O18     -0.21043  -0.17180  -0.40402
O19      0.19350  -0.10426   0.23302
O20      0.20663  -0.20390  -0.00694
O21      0.11573  -0.17803  -0.26747
O22      0.11628   0.29680   0.24945
O23      0.18088   0.41504  -0.02731
O24      0.18249   0.27599  -0.25120
O25     -0.29301  -0.18113   0.27092
O26     -0.41062  -0.21490   0.00279
O27     -0.28991  -0.10242  -0.22895
O28      0.19617  -0.21973   0.47280
O29      0.19654   0.40624   0.53296
O30     -0.41258  -0.19482   0.51470
O31      0.30891  -0.21646   0.24739
O32      0.38197  -0.23968  -0.05238
O33      0.23604  -0.37931   0.02920
O34      0.24128  -0.28614  -0.25576
O35      0.25217   0.50965   0.24743
O36      0.30854   0.52091  -0.24608
O37      0.37973   0.61784   0.03920
O38     -0.52100  -0.21750   0.24701
O39     -0.53146  -0.29519  -0.25347
O40      0.37884  -0.24454   0.54141
O41      0.23611  -0.38922   0.48404
O42      0.38292   0.61519   0.45251
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.2500
#    2     6k    -0.1639   0.0021   0.2500
#    3     6j     0.1364  -0.1364   0.0000
#    4     6j     0.2588  -0.2588   0.0000
#
#   Coordination Sequence :
#
# PCOD1531774 V6B4O21         R =  0.0133  188
#   4
#   2  6  6  6
#    3   6  18  32  44  62  74 104   0   0
#    3   8  16  28  42  54  76  96   0   0
#    5  10  18  30  38  56  76  96   0   0
#    5  12  20  28  42  58  76 104   0   0
#
#_framework_density   11.08
#
