data_PCOD1531654
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VBO4           PCOD1531654 R =  0.0090
Probable space group: P 63 2 2
;
_chemical_formula_sum  "V B O4"
_cell_formula_units_Z   12
_cell_length_a         19.1916
_cell_length_b         19.1916
_cell_length_c          6.5353
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2084.59
_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      0.74937   0.29308   0.49509
V2      0.70274   0.44946   0.49372
V3      0.54538   0.24622   0.47651
V4      0.24633   0.69881   0.99259
V5      0.29440   0.54313   1.00424
V6      0.45108   0.74651   0.99946
V7      0.30563   0.75389   0.49883
V8      0.45571   0.69817   0.49846
V9      0.24958   0.54683   0.51432
V10      0.69924   0.24391   0.00625
V11      0.54792   0.29582   0.00268
V12      0.74837   0.44659  -0.02054
B13      0.58939   0.06942  -0.11053
B14     -0.07716   0.51045  -0.10233
B15     -0.51125  -0.58404  -0.09603
B16     -0.58191  -0.07106   0.40914
B17      0.06790  -0.51488   0.38995
B18      0.51885   0.58601   0.38439
B19      0.06451   0.58029   0.09186
B20      0.51349  -0.07234   0.09990
B21     -0.58391  -0.51208   0.09367
B22     -0.07549  -0.58600   0.59357
B23     -0.51592   0.07085   0.61569
B24      0.58501   0.50952   0.59402
O1      0.75340   0.39027   0.48419
O2      0.63934   0.24338   0.48149
O3      0.74834   0.24688   0.24935
O4      0.74033   0.24972   0.74975
O5      0.85915   0.34646   0.51364
O6      0.60600   0.35641   0.47510
O7      0.73165   0.47952   0.22797
O8      0.64871   0.50488   0.51296
O9      0.75640   0.49532   0.73250
O10      0.49713   0.25887   0.24746
O11      0.49065   0.13741   0.51902
O12      0.52368   0.25669   0.74374
O13      0.24288   0.60142   0.99287
O14      0.35639   0.74758   0.99368
O15      0.25786   0.74969   0.74601
O16      0.25598   0.74126   1.25008
O17      0.13709   0.64446   1.03393
O18      0.39060   0.63663   1.01717
O19      0.25410   0.49951   0.75398
O20      0.25592   0.50850   1.26199
O21      0.34943   0.48812   1.01733
O22      0.49089   0.73130   0.75888
O23      0.49464   0.74212   1.24631
O24      0.50409   0.85625   1.02844
O25      0.40042   0.75265   0.50783
O26      0.25328   0.64386   0.51354
O27      0.36703   0.86367   0.52628
O28      0.36030   0.60330   0.51702
O29      0.51104   0.64388   0.48894
O30      0.14093   0.50153   0.46752
O31      0.60412   0.24293   0.04153
O32      0.75210   0.35394   0.01174
O33      0.64666   0.13445  -0.00232
O34      0.64041   0.38601  -0.07018
O35      0.49237   0.34934  -0.03529
O36      0.85785   0.50343   0.00439
O37      0.55463  -0.00454  -0.01752
O38      0.54684   0.08174  -0.26118
O39     -0.00154   0.56142  -0.02723
O40     -0.08671   0.45679  -0.25407
O41     -0.55846  -0.56033   0.00564
O42     -0.45505  -0.53309  -0.23497
O43     -0.55488   0.00197   0.50147
O44     -0.53936  -0.07705   0.24851
O45     -0.00094  -0.55592   0.50526
O46      0.06444  -0.47794   0.21343
O47      0.55341   0.54759   0.48190
O48      0.46682   0.54799   0.22482
#
#_symmetry_space_group_name_H-M  P 63 2 2
#_symmetry_Int_Tables_number  182
#
#   Starting Wyckoff positions:
#
#    1    12i     0.7661   0.3000   0.4901
#    2    12i     0.5843   0.0757  -0.1021
#
#   Coordination Sequence :
#
# PCOD1531654 VBO4            R =  0.0090  182
#   2
#  12 12
#    5  12  19  28  44  57  72  94   0   0
#    3   8  18  26  37  55  76  95   0   0
#
#_framework_density   11.51
#
