data_PCOD1534156
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V6B20O45       PCOD1534156 R =  0.0139
Probable space group: P 4 M M
;
_chemical_formula_sum  "V6 B20 O45"
_cell_formula_units_Z    1
_cell_length_a         16.6093
_cell_length_b         16.6093
_cell_length_c         18.0117
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          4968.87
_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
V1      0.50280   0.50161   0.83126
V2      0.50690   0.49610   1.02517
V3      0.39356   0.39365   1.13293
V4     -0.38544  -0.38978   1.13701
V5     -0.38722   0.39757   1.13533
V6      0.40074  -0.39371   1.13926
B7      0.42351  -0.25019   1.03720
B8     -0.41956   0.25083   1.03684
B9      0.24805   0.42578   1.03701
B10     -0.24411  -0.41895   1.03571
B11      0.42006   0.24614   1.03757
B12     -0.41672  -0.24272   1.04015
B13      0.25106  -0.41431   1.04308
B14     -0.24469   0.41687   1.03984
B15      0.36195   0.25985   0.89868
B16     -0.36352  -0.25530   0.89999
B17     -0.25164   0.36103   0.90015
B18      0.25635  -0.36250   0.90121
B19      0.36670  -0.26420   0.89650
B20     -0.36544   0.26164   0.89576
B21     -0.25421  -0.36116   0.89683
B22      0.26195   0.37323   0.89355
B23      0.31439   0.50701   0.82782
B24     -0.30756   0.49765   0.84506
B25      0.49697   0.31278   0.83189
B26      0.50370  -0.31311   0.83074
O1      0.51159   0.52892   0.92896
O2      0.39498   0.51136   0.81151
O3      0.49418   0.39330   0.81497
O4      0.61258   0.49068   0.82777
O5      0.51408   0.60848   0.80798
O6      0.42152   0.42659   1.03920
O7      0.59501   0.43076   1.03981
O8      0.43180   0.57409   1.04606
O9      0.57899   0.57727   1.04555
O10      0.28934   0.39760   1.09823
O11      0.39853   0.28972   1.09928
O12      0.50275   0.39194   1.15136
O13      0.38426   0.49878   1.16229
O14     -0.28303  -0.38846   1.09714
O15     -0.39315  -0.28592   1.10175
O16     -0.49238  -0.37920   1.16342
O17     -0.36452  -0.49654   1.15838
O18     -0.39681   0.29406   1.09878
O19     -0.28114   0.39082   1.10457
O20      0.40387  -0.29047   1.10169
O21      0.29644  -0.39400   1.10426
O22      0.38318  -0.26215   0.97156
O23      0.50255  -0.22535   1.03298
O24     -0.37753   0.25683   0.97144
O25     -0.49921   0.22855   1.03144
O26      0.25844   0.39191   0.96799
O27      0.22746   0.50626   1.03822
O28     -0.24108  -0.37464   0.97129
O29     -0.23522  -0.50117   1.03172
O30      0.37510   0.25020   0.97359
O31     -0.37257  -0.24656   0.97559
O32      0.25593  -0.37328   0.97708
O33     -0.24701   0.37153   0.97597
O34      0.29100   0.29714   0.87808
O35      0.42785   0.27436   0.85428
O36     -0.29203  -0.29009   0.87771
O37     -0.43110  -0.27202   0.85855
O38     -0.29224   0.29387   0.87519
O39     -0.26200   0.43029   0.85910
O40      0.29036  -0.29066   0.87825
O41      0.27504  -0.42757   0.85716
O42      0.42808  -0.28678   0.84979
O43     -0.43044   0.27906   0.85117
O44     -0.27369  -0.42759   0.85475
O45      0.28184   0.43284   0.84384
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Starting Wyckoff positions:
#
#    1     1b     0.5000   0.5000   0.8548
#    2     1b     0.5000   0.5000   1.0540
#    3     4d     0.3800   0.3800   1.1403
#    4     8g     0.4174  -0.2489   1.0299
#    5     8g     0.3752   0.2527   0.8841
#    6     4f     0.3249   0.5000   0.8669
#
#   Coordination Sequence :
#
# PCOD1534156 V6B20O45        R =  0.0139   99
#   5
#   2  4  8  8  4
#    5  12   8   0   0   0   0   0   0   0
#    5   8  10   2   0   0   0   0   0   0
#    3   7   7   6   2   0   0   0   0   0
#    3   6   8   6   2   0   0   0   0   0
#    3   8  10   4   0   0   0   0   0   0
#
#_framework_density    5.23
#
