data_PCOD1534253
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B24O41       PCOD1534253 R =  0.0135
Probable space group: I -4 M 2
;
_chemical_formula_sum  "V2 B24 O41"
_cell_formula_units_Z    2
_cell_length_a         14.2291
_cell_length_b         14.2291
_cell_length_c         15.4677
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3131.70
_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     -0.00155   0.49635   0.87102
V2      0.49625   0.00128   0.12566
V3      0.49049   0.00123   0.36122
V4     -0.01413   0.49733   0.64278
B5      0.16269   0.64556   0.89021
B6     -0.15822  -0.65294   0.86937
B7      0.64734  -0.16424  -0.88199
B8     -0.64903   0.17112  -0.89055
B9      0.16368  -0.65578   0.87957
B10     -0.16285   0.64739   0.88030
B11      0.65155   0.16313  -0.87416
B12     -0.64999  -0.16923  -0.88235
B13      0.65900   1.14981   1.37776
B14      0.33377  -0.14973   1.37679
B15      1.14388   0.33822  -0.37564
B16     -0.15963   0.66508  -0.38386
B17      0.65604  -0.15030   1.37256
B18      0.33597   1.15992   1.38195
B19      1.14029   0.65604  -0.37772
B20     -0.16251   0.33196  -0.38974
B21      1.18370   0.79672  -0.27455
B22     -1.19153  -0.80841  -0.28139
B23      0.80099  -1.18660   0.27073
B24     -0.80433   1.19208   0.27944
B25      1.18912  -0.80668  -0.27883
B26     -1.19051   0.80510  -0.27473
B27      0.80659   1.18785   0.28048
B28     -0.80621  -1.19998   0.27359
B29      1.68790   1.30324   0.23049
B30     -0.68101  -0.31168   0.22166
B31      1.30482  -0.68646   0.77181
B32     -0.30454   1.68672   0.77411
B33      1.68600  -0.30655   0.22270
B34     -0.68685   1.30858   0.22276
B35      1.29950   1.67644   0.77952
B36     -0.30431  -0.68479   0.77284
B37      0.09474   0.81727   0.86678
B38     -0.09193  -0.82162   0.85669
B39      0.81146  -0.09158  -0.87093
B40     -0.80928   0.09465  -0.86554
B41      0.09868  -0.82280   0.86325
B42     -0.09285   0.81642   0.86590
B43      0.81852   0.09908  -0.86263
B44     -0.81365  -0.09639  -0.86415
B45      0.59773   1.32019   1.37205
B46      0.41117  -0.31667   1.36737
B47      1.31615   0.40223  -0.37146
B48     -0.32269   0.59858  -0.37110
B49      0.59504  -0.32238   1.36687
B50      0.40861   1.32428   1.36278
B51      1.30966   0.58741  -0.36666
B52     -0.32279   0.40764  -0.37156
O1      0.02119   0.51246   0.75572
O2      0.09776   0.57448   0.89530
O3     -0.10471   0.57126   0.89133
O4     -0.08707   0.40509   0.84161
O5      0.08720   0.40254   0.87097
O6      0.49342   0.00717   0.24346
O7      0.58488  -0.09228   0.13333
O8      0.59462   0.08520   0.12809
O9      0.42261   0.10730   0.12012
O10      0.40991  -0.09457   0.12996
O11      0.38309  -0.07070   0.35347
O12      0.58494  -0.08679   0.35824
O13      0.58651   0.08751   0.36504
O14      0.40986   0.10165   0.36274
O15     -0.10704   0.58482   0.62768
O16     -0.10127   0.40352   0.63124
O17      0.07789   0.40822   0.63124
O18      0.07055   0.58965   0.61525
O19      0.13011   0.73582   0.90236
O20      0.24248   0.63505   0.84077
O21     -0.24551  -0.64175   0.83184
O22     -0.13229  -0.74260   0.89285
O23      0.73506  -0.13492  -0.90856
O24      0.64210  -0.24581  -0.83434
O25     -0.73607   0.13438  -0.91077
O26     -0.64919   0.25165  -0.84081
O27      0.14089  -0.74671   0.90248
O28      0.24147  -0.64450   0.82752
O29     -0.12737   0.73448   0.90115
O30     -0.24239   0.64310   0.82995
O31      0.74332   0.14630  -0.89875
O32      0.63942   0.23818  -0.81895
O33     -0.74034  -0.14262  -0.90432
O34     -0.63830  -0.25089  -0.83593
O35      0.63398   1.23824   1.40625
O36      0.74240   1.14267   1.33323
O37      0.38400  -0.22961   1.39707
O38      0.24639  -0.16187   1.34014
O39      1.23276   0.36481  -0.40144
O40      1.13808   0.25638  -0.32840
O41     -0.25049   0.64697  -0.41081
O42     -0.14810   0.74182  -0.33038
O43      0.62900  -0.23879   1.39953
O44      0.73866  -0.14307   1.32654
O45      0.36121   1.25115   1.40227
O46      0.25083   1.14843   1.34116
O47      1.13409   0.73407  -0.32560
O48      1.22900   0.62609  -0.40075
O49     -0.25148   0.36059  -0.41393
O50     -0.15432   0.24780  -0.34578
O51      1.27072   0.76448  -0.24812
O52      1.13317   0.84318  -0.21141
O53     -1.27585  -0.77423  -0.24998
O54     -1.12965  -0.84628  -0.22228
O55      0.77451  -1.27669   0.24763
O56      0.83947  -1.13181   0.20615
O57     -0.77215   1.28007   0.25616
O58     -0.83377   1.13586   0.21194
O59      1.27767  -0.77485  -0.25608
O60      1.13951  -0.85021  -0.21362
O61     -1.13420   0.84311  -0.21099
O62     -1.27928   0.77704  -0.24893
O63      0.77759   1.27589   0.25381
O64      0.84634   1.13217   0.21709
O65     -0.77148  -1.28433   0.24274
O66     -0.84013  -1.13733   0.21305
O67      1.63719   1.34788   0.29455
O68     -0.62702  -0.34408   0.28932
O69      1.34394  -0.62984   0.70885
O70     -0.34476   1.63176   0.71036
O71      1.63086  -0.34532   0.28685
O72     -0.62401   1.34630   0.28114
O73      1.33312   1.61807   0.71510
O74     -0.34246  -0.62844   0.70927
O75      0.00076   0.83617   0.87852
O76      0.00286  -0.83387   0.87013
O77      0.82285   0.00401  -0.87838
O78     -0.82211  -0.00079  -0.87361
O79      0.50266   1.33523   1.38107
O80      0.50237  -0.34384   1.38357
O81      1.33165   0.49607  -0.38825
O82     -0.32936   0.50316  -0.38416
#
#_symmetry_space_group_name_H-M  I -4 M 2
#_symmetry_Int_Tables_number  119
#
#   Starting Wyckoff positions:
#
#    1     4f     0.0000   0.5000   0.8686
#    2    16j     0.1611   0.6394   0.8735
#    3    16j     1.2011   0.8252  -0.2904
#    4    16j     0.0897   0.8226   0.8847
#
#   Coordination Sequence :
#
# PCOD1534253 V2B24O41        R =  0.0135  119
#   4
#   4 16 16 16
#    5  12   8   0   0   0   0   0   0   0
#    3   7  11   4   0   0   0   0   0   0
#    3   4   7   8   3   0   0   0   0   0
#    3   5   6   8   3   0   0   0   0   0
#
#_framework_density   16.60
#
