data_PCOD1530389
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB7O13         PCOD1530389 R =  0.0131
Probable space group: P 4/M B M
;
_chemical_formula_sum  "V B7 O13"
_cell_formula_units_Z    4
_cell_length_a         17.1072
_cell_length_b         17.1072
_cell_length_c         17.5851
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5146.35
_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      0.39510   0.76333   0.50737
B2      0.60189   0.23865   0.49787
B3      0.23262   0.39864   0.49817
B4      0.75651   0.60009   0.50624
B5      0.09932   0.26029   0.49692
B6      0.89832   0.74123   0.48985
B7      0.26040   0.90236   0.50458
B8      0.74673   0.09898   0.49827
B9      0.24291   0.75263   0.50602
B10     -0.24555   0.25041   0.50437
B11      0.24887   0.24624   0.50214
B12      0.74523  -0.24880   0.49108
B13      0.36023  -0.02922   0.41505
B14     -0.35238   0.03293   0.40912
B15      0.03452   0.36125   0.41353
B16     -0.02496  -0.36031   0.41162
B17      0.13417   0.46449  -0.40529
B18      0.84827   0.53747  -0.40065
B19      0.46707   0.85772  -0.40449
B20      0.53581   0.13966  -0.40663
B21     -0.35272   0.03228  -0.40854
B22      0.35843  -0.03452  -0.40368
B23     -0.04224  -0.35007  -0.40843
B24      0.02798   0.35460  -0.40619
B25      0.86610   0.53509   0.42029
B26      0.14075   0.47178   0.41167
B27      0.53617   0.13999   0.41120
B28      0.46602   0.86116   0.41513
V29      0.11556   0.61865   0.51112
V30     -0.11702   0.38527   0.50698
V31      0.38419   0.11713   0.50701
V32      0.61604  -0.11531   0.50166
O1      0.32072   0.73245   0.50644
O2      0.42016   0.80108   0.44252
O3      0.42114   0.79485   0.57501
O4      0.58000   0.20495   0.42974
O5      0.67639   0.26884   0.50010
O6      0.57607   0.20248   0.56310
O7      0.26530   0.32494   0.49902
O8      0.20389   0.42496   0.42950
O9      0.19466   0.42234   0.56317
O10      0.80644   0.58169   0.44727
O11      0.72499   0.67428   0.50320
O12      0.78039   0.57474   0.57705
O13      0.17147   0.22430   0.50113
O14      0.08184   0.29811   0.42964
O15      0.07203   0.29550   0.56215
O16      0.82318   0.76951   0.48404
O17      0.92566   0.70198   0.42683
O18      0.91939   0.71345   0.56071
O19      0.22405   0.83063   0.50191
O20      0.29833   0.92525   0.43907
O21      0.29657   0.91991   0.57246
O22      0.77730   0.17345   0.49996
O23      0.71128   0.07687   0.43121
O24      0.70976   0.07467   0.56396
O25      0.18321   0.70008   0.49723
O26     -0.19174   0.30928   0.49901
O27      0.30715   0.19142   0.50886
O28      0.69076  -0.19128   0.50127
O29      0.35229   0.04869   0.43257
O30      0.43212  -0.06561   0.41334
O31     -0.42391   0.07016   0.40641
O32     -0.34972  -0.04431   0.43104
O33      0.06968   0.43366   0.41077
O34     -0.04124   0.35428   0.43928
O35      0.05089  -0.34687   0.43493
O36     -0.06000  -0.43285   0.41731
O37      0.06330   0.42683  -0.39953
O38      0.13852   0.54398  -0.41719
O39      0.91534   0.58209  -0.39920
O40      0.85422   0.46078  -0.42414
O41      0.43050   0.92953  -0.40201
O42      0.54391   0.85303  -0.42731
O43      0.57627   0.07013  -0.40366
O44      0.45664   0.14199  -0.41969
O45     -0.35056  -0.04631  -0.42523
O46      0.35192   0.04266  -0.42464
O47      0.03643  -0.35335  -0.42352
O48     -0.05132   0.34957  -0.41780
O49      0.85587   0.45640   0.43321
O50      0.14738   0.54615   0.44043
O51      0.46076   0.14255   0.43807
O52      0.54498   0.85439   0.42921
#
#_symmetry_space_group_name_H-M  P 4/M B M
#_symmetry_Int_Tables_number  127
#
#   Starting Wyckoff positions:
#
#    1     8j     0.4305   0.7268   0.5000
#    2     4h     0.2548   0.7548   0.5000
#    3    16l     0.3537  -0.0185   0.3900
#    4     4h     0.1170   0.6170   0.5000
#
#   Coordination Sequence :
#
# PCOD1530389 VB7O13          R =  0.0131  127
#   4
#   8  4 16  4
#    3   5   8  12  13  10  22  33  23   0
#    3   8   8  11   9  19  21  26  24   0
#    3   7   8  12  13  17  21  28  23   0
#    5   8   9   5  16  22  21  15  32   0
#
#_framework_density    6.22
#
