data_PCOD1534325
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1534325 R =  0.0150
Probable space group: P 4/M M M
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    2
_cell_length_a         18.3441
_cell_length_b         18.3441
_cell_length_c         18.8237
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          6334.29
_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      0.59473  -0.00642  -0.00448
V2      0.40156  -0.00377   0.00153
V3     -0.01374   0.60167   0.00075
V4     -0.00204   0.40526   0.00186
B5      0.65811  -0.07056  -0.13114
B6     -0.65326   0.06935  -0.12613
B7      0.06738   0.64847  -0.12353
B8     -0.06633  -0.65730  -0.12605
B9     -0.65439  -0.07195   0.13023
B10      0.65625   0.06801   0.12151
B11     -0.06796   0.65685   0.13195
B12      0.07050  -0.65101   0.12599
B13     -0.65623   0.06556   0.12832
B14      0.65415  -0.06971   0.12598
B15     -0.06711  -0.65147   0.12843
B16      0.06805   0.64672   0.12359
B17      0.65355   0.06592  -0.12871
B18     -0.65697  -0.06747  -0.12730
B19      0.07049  -0.64854  -0.12344
B20     -0.06802   0.65597  -0.13275
B21      0.77174   0.12512  -0.06871
B22     -0.76875  -0.13211  -0.06854
B23     -0.12182   0.77308  -0.07110
B24      0.12613  -0.77082  -0.07223
B25     -0.77116   0.12730   0.06907
B26      0.76834  -0.13019   0.07190
B27      0.12739   0.76697   0.07161
B28     -0.12386  -0.76943   0.06899
B29     -0.76755  -0.13391   0.07333
B30      0.77551   0.12674   0.07261
B31      0.12583  -0.77180   0.06937
B32     -0.12419   0.77342   0.07063
B33      0.77211  -0.12866  -0.06981
B34     -0.77068   0.12908  -0.07329
B35     -0.12525  -0.77325  -0.07273
B36      0.12698   0.76807  -0.06918
O1      0.49887  -0.00475   0.02086
O2      0.61232  -0.07530  -0.07284
O3      0.61375   0.06533   0.06074
O4      0.61219  -0.07387   0.06508
O5      0.60324   0.06302  -0.07405
O6      0.38971   0.06765  -0.06570
O7      0.38791  -0.07384   0.06929
O8      0.39012   0.06608   0.07041
O9      0.38835  -0.07172  -0.06857
O10     -0.01782   0.50289  -0.00460
O11      0.06017   0.60286  -0.06537
O12     -0.07540   0.60617   0.07775
O13      0.05964   0.59878   0.06732
O14     -0.07608   0.60931  -0.07532
O15     -0.07107   0.38590  -0.06586
O16      0.06995   0.39626   0.06860
O17     -0.07066   0.39680   0.07192
O18      0.06599   0.40274  -0.06917
O19      0.66322  -0.00151  -0.16032
O20      0.72400  -0.10574  -0.12115
O21     -0.66026   0.00141  -0.15744
O22     -0.71626   0.10999  -0.11990
O23      0.00225   0.65795  -0.15952
O24      0.10881   0.71020  -0.11210
O25      0.00310  -0.66122  -0.15438
O26     -0.10447  -0.72202  -0.12192
O27     -0.66170  -0.00285   0.15886
O28     -0.71822  -0.11147   0.12359
O29      0.66242   0.00007   0.15282
O30      0.71876   0.10969   0.11742
O31      0.00278   0.66168   0.15749
O32     -0.10277   0.72253   0.12007
O33      0.00221  -0.65858   0.15665
O34      0.10796  -0.71518   0.11404
O35     -0.72084   0.10265   0.11756
O36      0.71745  -0.11027   0.12182
O37     -0.10324  -0.71638   0.11659
O38      0.11259   0.70621   0.11183
O39      0.71635   0.10425  -0.11348
O40     -0.72239  -0.10345  -0.11856
O41      0.11308  -0.70937  -0.11212
O42     -0.09966   0.72330  -0.12116
O43      0.76749   0.10830   0.00220
O44      0.82068   0.17788  -0.08929
O45     -0.75444  -0.12168   0.00242
O46     -0.81729  -0.18564  -0.08787
O47     -0.11123   0.75969  -0.00004
O48     -0.17211   0.82541  -0.08918
O49      0.10794  -0.76808  -0.00144
O50      0.17925  -0.81916  -0.09316
O51     -0.76063   0.11528  -0.00222
O52     -0.82041   0.17998   0.08917
O53      0.75495  -0.11986   0.00075
O54      0.82483  -0.17553   0.09021
O55      0.10704   0.76627   0.00132
O56      0.18213   0.81381   0.09165
O57     -0.11027  -0.76021  -0.00220
O58     -0.17597  -0.81900   0.08949
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1     4l     0.5870   0.0000   0.0000
#    2    16u     0.6445  -0.0838  -0.1352
#    3    16u     0.7733   0.1247  -0.0691
#
#   Coordination Sequence :
#
# PCOD1534325 V2B16O29        R =  0.0150  123
#   3
#   4 16 16
#    5   8   8   8  10  12  18  24  21   0
#    3   6   8   9  10  13  18  18  22   0
#    3   5   6   9  12  13  14  18  21   0
#
#_framework_density    5.68
#
