data_PCOD1533768
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VBO4           PCOD1533768 R =  0.0146
Probable space group: P 42 M C
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_chemical_formula_sum  "V B O4"
_cell_formula_units_Z    8
_cell_length_a         13.6661
_cell_length_b         13.6661
_cell_length_c         14.1506
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2642.81
_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      0.13037   0.00224   0.11634
V2      0.87692   0.00768   0.11710
V3      0.00382   0.12337   0.61724
V4      0.00749   0.86962   0.61931
V5      0.13140  -0.00297   0.43965
V6     -0.12191  -0.00752   0.44046
V7      0.00538   0.12816   0.93714
V8     -0.00010  -0.12499   0.94030
B9      0.14256   0.09785   0.77731
B10     -0.13548  -0.10219   0.77804
B11     -0.09595   0.13678   1.28328
B12      0.10406  -0.13742   1.27552
B13      0.14224  -0.10366   0.78150
B14     -0.13350   0.09887   0.77873
B15     -0.09691  -0.13596   1.27376
B16      0.10468   0.13861   1.28019
O1      0.00360   0.00290   0.15785
O2      0.09689   0.09323   0.02623
O3      0.09256  -0.09037   0.02891
O4      0.15104  -0.10244   0.19621
O5      0.14621   0.10840   0.19615
O6      0.91346   0.09762   0.02724
O7      0.90858  -0.08561   0.02815
O8      0.86212   0.11314   0.19724
O9      0.85497  -0.09763   0.19624
O10      0.09567   0.08926   0.52814
O11     -0.08824   0.08512   0.52935
O12      0.10947   0.14333   0.69645
O13     -0.10146   0.14250   0.69641
O14      0.00652  -0.00315   0.65944
O15      0.09847   0.90576   0.52995
O16     -0.08444   0.90183   0.52951
O17     -0.09829   0.85214   0.69875
O18      0.11261   0.85103   0.69903
O19      0.00465  -0.00305   0.39906
O20      0.14658  -0.10883   0.35962
O21      0.15097   0.10203   0.35994
O22     -0.14281   0.09739   0.36115
O23     -0.13723  -0.11342   0.36039
O24      0.00274   0.00097   0.89716
O25      0.11081   0.14555   0.85770
O26     -0.10008   0.14768   0.85800
O27     -0.10523  -0.14568   0.86106
O28      0.10565  -0.14743   0.86189
O29      0.14826  -0.00284   0.77942
O30     -0.14147  -0.00156   0.77895
O31      0.00427   0.14705   1.28494
O32      0.00355  -0.14452   1.27096
#
#_symmetry_space_group_name_H-M  P 42 M C
#_symmetry_Int_Tables_number  105
#
#   Starting Wyckoff positions:
#
#    1     4d     0.1455   0.0000   0.1161
#    2     4d     0.1339   0.0000   0.4392
#    3     8f     0.1919   0.1083   0.7843
#
#   Coordination Sequence :
#
# PCOD1533768 VBO4            R =  0.0146  105
#   2
#   8  8
#    5   7   5   6   6   4   6   6   4   0
#    3   7   9   4   4   8   4   4   8   0
#
#_framework_density    6.05
#
