data_PCOD1531804
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
VBO4           PCOD1531804 R =  0.0095
Probable space group: P -6 2 M
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_chemical_formula_sum  "V B O4"
_cell_formula_units_Z    6
_cell_length_a         15.2758
_cell_length_b         15.2758
_cell_length_c          7.9075
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1598.00
_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      0.13614   0.00060   0.71411
V2      0.00307   0.12837   0.71523
V3      0.87484   0.86737   0.71839
V4      0.13546   0.00370   0.27330
V5      0.00282   0.13030   0.27499
V6      0.87329   0.86875   0.27520
B7      0.25350   0.15269  -0.00958
B8     -0.14439   0.10055  -0.00539
B9     -0.09127  -0.24848  -0.00055
B10      0.15275   0.25047  -0.00548
B11      0.10841  -0.14579   0.00148
B12     -0.24366  -0.09976  -0.00185
O1      0.09902   0.09451   0.66069
O2      0.17052  -0.00008   0.49312
O3      0.23754   0.09909   0.84269
O4      0.14244  -0.09242   0.85259
O5      0.00560  -0.09637   0.66508
O6      0.00007   0.16422   0.49581
O7     -0.09255   0.13608   0.84450
O8      0.09870   0.23086   0.84598
O9     -0.09231  -0.00260   0.66552
O10      0.84070   0.83344   0.49673
O11      0.87231   0.76700   0.84955
O12      0.77448   0.86188   0.85311
O13      0.09969   0.09777   0.33050
O14      0.23548   0.10000   0.13993
O15      0.14620  -0.09176   0.14918
O16      0.00501  -0.09354   0.32241
O17     -0.09163   0.13810   0.14339
O18      0.09953   0.23173   0.14353
O19     -0.09285  -0.00075   0.32477
O20      0.86810   0.76701   0.14457
O21      0.76961   0.86151   0.14711
O22      0.23068   0.22931  -0.00862
O23     -0.21883   0.00015  -0.00275
O24      0.00891  -0.22253   0.00377
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Starting Wyckoff positions:
#
#    1     6i     0.1426   0.0000   0.7143
#    2     6j     0.2641   0.1667   0.0000
#
#   Coordination Sequence :
#
# PCOD1531804 VBO4            R =  0.0095  189
#   2
#   6  6
#    5   9   8   7   9   8   7   9   8   0
#    3   7  11  10   6   8  10   6   8   0
#
#_framework_density    7.51
#
