data_PCOD1531312
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B12O23       PCOD1531312 R =  0.0074
Probable space group: P 4 2 2
;
_chemical_formula_sum  "V2 B12 O23"
_cell_formula_units_Z    1
_cell_length_a         11.8707
_cell_length_b         11.8707
_cell_length_c         14.7568
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2079.42
_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      0.12326   0.22517   0.07953
B2      0.88006   0.77465   0.07816
B3      0.77220   0.12264   0.07794
B4      0.22614   0.88655   0.07551
B5      0.89106   0.22117   0.93386
B6      0.11151   0.78455   0.92992
B7      0.22205   0.11872   0.92828
B8      0.78610   0.89083   0.93107
V9      0.00514   0.00589  -0.12870
V10      0.00078   0.00266   0.11830
B11      0.61672   0.00533  -0.00537
B12     -0.61303   0.00556  -0.00118
B13     -0.00662   0.61656  -0.00552
B14      0.00339  -0.61254   0.00781
O1      0.05896   0.14503   0.12223
O2      0.07779   0.32959   0.06197
O3      0.22227   0.19445   0.03854
O4      0.92871   0.67290   0.05705
O5      0.77323   0.79772   0.04803
O6      0.94408   0.85986   0.11410
O7      0.67180   0.07174   0.05646
O8      0.85830   0.06009   0.11413
O9      0.79341   0.22980   0.04745
O10      0.14372   0.94501   0.12088
O11      0.20099   0.78444   0.03711
O12      0.32768   0.93709   0.05672
O13      0.94343   0.14703   0.87578
O14      0.93859   0.32509   0.94913
O15      0.06047   0.68103   0.93892
O16      0.06543   0.86393   0.87288
O17      0.14675   0.06647   0.87096
O18      0.32687   0.07111   0.93919
O19      0.68029   0.93733   0.93900
O20      0.86394   0.94410   0.87700
O21      0.00844   0.00566  -0.00496
O22      0.50174  -0.00128  -0.00680
O23      0.00889   0.50246   0.00078
#
#_symmetry_space_group_name_H-M  P 4 2 2
#_symmetry_Int_Tables_number   89
#
#   Starting Wyckoff positions:
#
#    1     8p     0.1340   0.2220   0.0693
#    2     2g     0.0000   0.0000  -0.1289
#    3     4l     0.6255   0.0000   0.0000
#
#   Coordination Sequence :
#
# PCOD1531312 V2B12O23        R =  0.0074   89
#   3
#   8  2  4
#    3   7   7   8  14  17  20  20  26   0
#    5   8   4   8  16  24  12  20  24   0
#    3   6  10   9   8  15  26  26  19   0
#
#_framework_density    6.73
#
