data_PCOD1530696
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VB7O13         PCOD1530696 R =  0.0076
Probable space group: P -6 M 2
;
_chemical_formula_sum  "V B7 O13"
_cell_formula_units_Z    3
_cell_length_a         14.3152
_cell_length_b         14.3152
_cell_length_c         15.5082
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2752.25
_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      0.00224   0.00777   0.49948
V2      0.13179  -0.12026   0.49828
V3      0.13365   0.26435   0.49648
V4     -0.25520  -0.12603   0.50415
B5     -0.02436   0.21477   0.34949
B6     -0.21311  -0.23318   0.34483
B7      0.23703   0.03033   0.34401
B8     -0.01977   0.21374  -0.34725
B9     -0.21141  -0.23984  -0.34565
B10      0.23945   0.02446  -0.34304
B11     -0.20451   0.03281   0.35289
B12      0.24275   0.21972   0.34148
B13     -0.02839  -0.23440   0.34454
B14     -0.20860   0.02939  -0.34389
B15      0.23890   0.20803  -0.35043
B16     -0.02676  -0.23855  -0.34925
B17      0.09396  -0.09742   0.22451
B18      0.09351   0.18639   0.22744
B19     -0.18041  -0.08529   0.22949
B20      0.09066  -0.09874  -0.22688
B21      0.09846   0.18999  -0.22872
B22     -0.18735  -0.09347  -0.22632
B23      0.00401  -0.00069   0.14568
B24      0.00044  -0.00040  -0.14902
O1      0.06243  -0.04249   0.50131
O2      0.05309   0.11734   0.48885
O3     -0.10790  -0.05180   0.50665
O4      0.22474  -0.02909   0.41698
O5      0.03966  -0.20627   0.41423
O6      0.22226  -0.03723   0.58422
O7      0.03892  -0.21252   0.57953
O8      0.04535   0.27248   0.41521
O9      0.22329   0.26628   0.41173
O10      0.04524   0.26204   0.58245
O11      0.21936   0.25027   0.57687
O12     -0.25393  -0.21248   0.41800
O13     -0.25406  -0.03382   0.42216
O14     -0.25836  -0.22033   0.58462
O15     -0.25936  -0.03916   0.58816
O16     -0.12882   0.13863   0.37013
O17      0.01884   0.19688   0.27614
O18     -0.13352  -0.25909   0.35671
O19     -0.21198  -0.18279   0.26898
O20      0.26193   0.13579   0.35434
O21      0.18232  -0.02403   0.27095
O22     -0.12362   0.13086  -0.36091
O23      0.02783   0.21432  -0.26994
O24     -0.13271  -0.26608  -0.36129
O25     -0.20225  -0.18257  -0.27171
O26      0.26829   0.13038  -0.35698
O27      0.18256  -0.02571  -0.26944
O28     -0.19149  -0.01069   0.27762
O29      0.19181   0.21825   0.26571
O30      0.01888  -0.18915   0.26662
O31     -0.20638  -0.01962  -0.26802
O32      0.18847   0.20943  -0.27510
O33      0.01989  -0.18996  -0.27215
O34      0.05690  -0.05757   0.16043
O35      0.05963   0.10777   0.16531
O36     -0.10435  -0.05274   0.16525
O37      0.04997  -0.06009  -0.16485
O38      0.05728   0.10763  -0.16936
O39     -0.10937  -0.05359  -0.16303
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1     1b     0.0000   0.0000   0.5000
#    2     3k     0.1414  -0.1414   0.5000
#    3    12o    -0.0359   0.2162   0.3422
#    4     6n     0.0911  -0.0911   0.2240
#    5     2g     0.0000   0.0000   0.1329
#
#   Coordination Sequence :
#
# PCOD1530696 VB7O13          R =  0.0076  187
#   5
#   1  3 12  6  2
#    3  12   6   2   0   0   0   0   0   0
#    5   8  10   0   0   0   0   0   0   0
#    3   7   8   5   0   0   0   0   0   0
#    3   5   7   5   3   0   0   0   0   0
#    3   6   3   7   3   1   0   0   0   0
#
#_framework_density    8.72
#
