data_PCOD1534153
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B24O41       PCOD1534153 R =  0.0135
Probable space group: P 4 M M
;
_chemical_formula_sum  "V2 B24 O41"
_cell_formula_units_Z    1
_cell_length_a         17.8046
_cell_length_b         17.8046
_cell_length_c         12.5929
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3992.00
_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      0.50400   0.50955   0.68948
V2      0.50416   0.50443   0.39946
B3      0.67909   0.50479   0.72734
B4     -0.67149   0.50077   0.72420
B5      0.49946   0.68212   0.72588
B6      0.49936  -0.66758   0.72727
B7      0.39329  -0.70414   0.86311
B8     -0.39585   0.70762   0.87007
B9      0.70264   0.39659   0.86131
B10     -0.70874  -0.39976   0.86723
B11      0.39283   0.70193   0.86549
B12     -0.39811  -0.70430   0.86648
B13      0.70106  -0.39268   0.87132
B14     -0.70233   0.39432   0.86145
B15      0.68067   0.50165   1.01116
B16     -0.67985   0.49529   1.01366
B17      0.49975   0.68995   1.01373
B18      0.49638  -0.68393   1.01519
B19      0.68526   0.50172   1.21284
B20     -0.69247   0.49748   1.22789
B21      0.49058   0.69234   1.21599
B22      0.49597  -0.69143   1.22922
B23      0.60390   0.61050   1.30888
B24     -0.59542  -0.59712   1.28743
B25     -0.61374   0.61306   1.29982
B26      0.60859  -0.60565   1.31093
O1      0.50467   0.50224   0.54492
O2      0.60663   0.50952   0.68972
O3      0.50423   0.61202   0.67997
O4      0.40126   0.50934   0.68902
O5      0.50382   0.40707   0.69965
O6      0.57747   0.57685   0.40063
O7      0.57960   0.43404   0.39619
O8      0.43584   0.57834   0.36765
O9      0.46288   0.45368   0.28706
O10      0.70143   0.43632   0.76751
O11      0.70836   0.56680   0.77835
O12     -0.69157   0.43241   0.76739
O13     -0.70474   0.56183   0.77234
O14      0.43158   0.70138   0.77059
O15      0.56203   0.70860   0.77829
O16      0.43234  -0.69268   0.77014
O17      0.56216  -0.70010   0.77241
O18      0.43205  -0.69215   0.95611
O19      0.31954  -0.68032   0.86037
O20     -0.43274   0.68553   0.96118
O21     -0.32337   0.68046   0.86045
O22      0.69417   0.43766   0.95329
O23      0.67355   0.32495   0.86176
O24     -0.69769  -0.43965   0.95969
O25     -0.67836  -0.32842   0.86471
O26      0.43442   0.69062   0.95625
O27     -0.43758  -0.69250   0.95927
O28      0.67318  -0.43194   0.95700
O29     -0.68303   0.43059   0.95409
O30      0.71289   0.50480   1.11043
O31     -0.69948   0.49108   1.11900
O32      0.50028   0.71971   1.11472
O33      0.49597  -0.70329   1.12048
O34      0.65154   0.56646   1.24909
O35      0.65617   0.43378   1.24541
O36     -0.67028   0.56751   1.26265
O37     -0.66587   0.43360   1.27729
O38      0.55128   0.65404   1.25703
O39      0.41867   0.66781   1.23789
O40      0.56011  -0.65793   1.26834
O41      0.42677  -0.66980   1.26948
#
#_symmetry_space_group_name_H-M  P 4 M M
#_symmetry_Int_Tables_number   99
#
#   Starting Wyckoff positions:
#
#    1     1b     0.5000   0.5000   0.7031
#    2     1b     0.5000   0.5000   0.3685
#    3     4f     0.6628   0.5000   0.7097
#    4     8g     0.3982  -0.7212   0.8892
#    5     4f     0.6571   0.5000   1.0248
#    6     4f     0.7180   0.5000   1.2453
#    7     4d     0.6229   0.6229   1.2853
#
#   Coordination Sequence :
#
# PCOD1534153 V2B24O41        R =  0.0135   99
#   7
#   1  1  4  8  4  4  4
#    5  12   8   8  12   5   2   5  12   0
#    5   8  12  12   8   5   2   5   8   0
#    3   7  11   9   8   9   8   9   5   0
#    3   5   8  11   8   8  16   8   5   0
#    3   5   8   7  11  13   8  12   8   0
#    3   5   8  10  13   8   8   8   9   0
#    3   6  10  14   9   5   8   5   5   0
#
#_framework_density    6.51
#
