data_PCOD1530612
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V6B4O21        PCOD1530612 R =  0.0103
Probable space group: P 6/M
;
_chemical_formula_sum  "V6 B4 O21"
_cell_formula_units_Z    1
_cell_length_a          9.8900
_cell_length_b          9.8900
_cell_length_c         18.8535
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1597.04
_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      0.34829   0.65835   0.41351
B2      0.66354   0.33084   0.40459
B3      0.65871   0.33259   0.58657
B4      0.32140   0.65501   0.59186
V5      0.70865   0.61145   0.49777
V6     -0.60598   0.10430   0.49342
V7     -0.11674  -0.71432   0.49572
V8     -0.71754  -0.60621   0.50164
V9      0.60970  -0.10385   0.50676
V10      0.10774   0.71409   0.49673
O1      0.24520   0.70611   0.43463
O2      0.49887   0.75608   0.43679
O3      0.28794   0.49931   0.42084
O4      0.69707   0.47513   0.42974
O5      0.51259   0.21202   0.41686
O6      0.78072   0.29609   0.41660
O7      0.70489   0.48518   0.56917
O8      0.50853   0.21923   0.56965
O9      0.77606   0.29948   0.57256
O10      0.21338   0.69788   0.57286
O11      0.47201   0.76501   0.57343
O12      0.27669   0.50064   0.57966
O13      0.92143   0.71075   0.49545
O14      0.72271   0.79802   0.51938
O15      0.49579   0.51067   0.50279
O16     -0.50680  -0.00937   0.49591
O17     -0.70690   0.21639   0.48994
O18     -0.79333  -0.07456   0.47958
O19      0.06934  -0.71327   0.49847
O20     -0.00406  -0.50012   0.49429
O21     -0.21358  -0.92593   0.47921
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1     4h     0.3333   0.6667   0.3941
#    2     6k     0.7280   0.6113   0.5000
#
#   Coordination Sequence :
#
# PCOD1530612 V6B4O21         R =  0.0103  175
#   2
#   4  6
#    3   7  15  24  27  30  33  36  45  54
#    5  10  15  20  25  30  35  40  45  50
#
#_framework_density    6.26
#
