data_PCOD1532158
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1532158 R =  0.0087
Probable space group: P M M M
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    1
_cell_length_a          9.4363
_cell_length_b         16.3998
_cell_length_c         15.6227
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2417.67
_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      0.50586   0.07921   0.11918
B2      0.50463   0.91911   0.12627
B3      0.49335   0.07827   0.88460
B4      0.50130   0.92046   0.88757
B5      0.24031  -0.12971  -0.13248
B6     -0.24005   0.13078  -0.13416
B7     -0.23293  -0.13417   0.13798
B8      0.24258   0.13535   0.13053
B9     -0.23027   0.13556   0.13897
B10      0.24076  -0.13444   0.13854
B11      0.23756   0.14154  -0.13705
B12     -0.23260  -0.13392  -0.12244
V13      0.00454   0.00557  -0.11398
V14      0.00449   0.00083   0.12005
B15      0.15280   0.22050  -0.00169
B16     -0.14704  -0.22027   0.00364
B17     -0.13779   0.21050   0.00093
B18      0.14333  -0.21136   0.00175
O1      0.38103   0.11411   0.14605
O2      0.63048   0.11279   0.14785
O3      0.50409  -0.00200   0.09645
O4      0.38014   0.88455   0.15386
O5      0.62980   0.88765   0.15657
O6      0.48994  -0.00013   0.91543
O7      0.37167   0.11112   0.85097
O8      0.62024   0.10913   0.85622
O9      0.38135   0.88609   0.85303
O10      0.63207   0.89311   0.86170
O11      0.14367  -0.06777  -0.14218
O12      0.20759  -0.18944  -0.07382
O13     -0.13864   0.07270  -0.15080
O14     -0.20820   0.18776  -0.07248
O15     -0.12804  -0.07685   0.14934
O16     -0.21048  -0.19444   0.07825
O17      0.13756   0.07918   0.14497
O18      0.21641   0.19826   0.07421
O19     -0.12876   0.07676   0.15160
O20     -0.19910   0.19457   0.07905
O21      0.14096  -0.07410   0.14827
O22      0.21149  -0.19223   0.07700
O23      0.12752   0.08706  -0.14313
O24      0.22175   0.20242  -0.07701
O25     -0.12302  -0.07863  -0.11955
O26     -0.21523  -0.20231  -0.07204
O27     -0.00338   0.00195   0.00264
O28      0.00669   0.22251  -0.00291
O29     -0.00121  -0.22200   0.00281
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Starting Wyckoff positions:
#
#    1     4v     0.5000   0.0923   0.1030
#    2     8A     0.2392  -0.1200  -0.1626
#    3     2q     0.0000   0.0000  -0.1078
#    4     4y     0.1555   0.2111   0.0000
#
#   Coordination Sequence :
#
# PCOD1532158 V2B16O29        R =  0.0087   47
#   4
#   4  8  2  4
#    3   6  12  13   9  10  10   8   8   0
#    3   8  11  11  11   9   9   9   9   0
#    5  12   8  10  10   8   8  10  10   0
#    3   6  10  11  11  11   9   8  10   0
#
#_framework_density    7.45
#
