data_PCOD1531780
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V3B7O18        PCOD1531780 R =  0.0061
Probable space group: P -6 C 2
;
_chemical_formula_sum  "V3 B7 O18"
_cell_formula_units_Z    2
_cell_length_a         19.3411
_cell_length_b         19.3411
_cell_length_c          7.1228
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2307.50
_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      0.33717   0.66841  -0.01996
B2      0.33868   0.66789   0.52188
V3      0.23870  -0.23997  -0.00319
V4      0.23736   0.47780   0.00046
V5     -0.47550  -0.23690   0.00185
V6      0.24438  -0.23785   0.48498
V7      0.23883   0.47734   0.50234
V8     -0.47474  -0.23670   0.50210
B9      0.39557   0.47335   0.06171
B10     -0.47535  -0.07568   0.06268
B11      0.07542  -0.39025   0.06211
B12      0.39201   0.47018   0.43102
B13     -0.46912  -0.07500   0.43103
B14      0.08007  -0.39300   0.43499
B15     -0.47675  -0.39687   0.56895
B16      0.07824   0.47613   0.57343
B17      0.39946  -0.07653   0.56678
B18     -0.47383  -0.39629  -0.06639
B19      0.07895   0.48038  -0.06632
B20      0.39458  -0.07581  -0.07002
O1      0.29611   0.58684  -0.00372
O2      0.29786   0.71031   0.00539
O3      0.41796   0.70895  -0.05279
O4      0.29147   0.58664   0.50547
O5      0.30704   0.71611   0.48499
O6      0.41905   0.70211   0.55597
O7      0.22314  -0.22383   0.24259
O8      0.13494  -0.32052  -0.01531
O9      0.33051  -0.14294   0.00371
O10      0.24584  -0.23642  -0.25855
O11      0.22641   0.45299   0.25069
O12      0.32932   0.47316  -0.00836
O13      0.14565   0.48285   0.00850
O14      0.22044   0.45003  -0.24865
O15     -0.49866  -0.24682   0.25230
O16     -0.47540  -0.14247  -0.00334
O17     -0.47474  -0.33093   0.00655
O18     -0.45163  -0.22690  -0.24806
O19      0.14248  -0.32282   0.50191
O20      0.33397  -0.13898   0.48262
O21      0.31931   0.45352   0.50375
O22      0.14346   0.47594   0.49680
O23     -0.45612  -0.13436   0.49726
O24     -0.46720  -0.32717   0.49320
O25      0.39297   0.45057   0.24595
O26      0.46934   0.52944  -0.00415
O27     -0.45174  -0.05332   0.24547
O28     -0.53059  -0.05786  -0.00965
O29      0.05903  -0.39240   0.25073
O30      0.06206  -0.46095  -0.01641
O31      0.46023   0.53204   0.50755
O32     -0.52618  -0.06345   0.51687
O33      0.06404  -0.46429   0.51446
O34     -0.44975  -0.39250   0.75000
O35      0.05755   0.44935   0.75512
O36      0.38952  -0.05633   0.74620
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.0000
#    2     6j     0.2295  -0.2295   0.0000
#    3    12l     0.3981   0.4608   0.0384
#
#   Coordination Sequence :
#
# PCOD1531780 V3B7O18         R =  0.0061  188
#   3
#   2  6 12
#    3  12  20  20  20  20  20  20   0   0
#    5  12  18  20  20  20  20  20   0   0
#    3   7  13  17  19  20  20  20   0   0
#
#_framework_density    8.67
#
