data_PCOD1533451
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V2B16O29       PCOD1533451 R =  0.0144
Probable space group: C M M M
;
_chemical_formula_sum  "V2 B16 O29"
_cell_formula_units_Z    2
_cell_length_a         18.7814
_cell_length_b         13.7950
_cell_length_c         19.5655
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          5069.25
_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      0.09615  -0.00166  -0.00658
V2      0.90362   0.00988  -0.00501
V3      0.59302   0.49519   0.00211
V4      0.40688   0.50098  -0.00692
B5      0.18695   0.17352  -0.00492
B6     -0.15067  -0.19205   0.00049
B7     -0.15266   0.19950   0.00076
B8      0.15149  -0.19717  -0.00181
B9      0.64943   0.69079   0.00012
B10      0.34472   0.30546  -0.00278
B11      0.35509   0.69612  -0.00198
B12      0.65778   0.30688   0.00566
B13      0.16680  -0.00154   0.13026
B14     -0.16160   0.00446   0.13634
B15     -0.16097  -0.00125  -0.14103
B16      0.17367  -0.00100  -0.13966
B17      0.69894   0.50280   0.12934
B18      0.32251   0.49992   0.12905
B19      0.32669   0.50033  -0.14368
B20      0.67693   0.49704  -0.13551
B21      0.20505   0.18670  -0.13239
B22     -0.21047  -0.18021  -0.12037
B23     -0.20024   0.18492   0.13146
B24      0.20680  -0.18140   0.12563
B25     -0.19948  -0.17830   0.12953
B26      0.19864   0.18667   0.12328
B27      0.21699  -0.17815  -0.12253
B28     -0.21354   0.17103  -0.12065
B29      0.70865   0.67682  -0.12680
B30      0.29182   0.32022  -0.12633
B31      0.29777   0.68327   0.12515
B32      0.71502   0.32404   0.13430
B33      0.29214   0.31611   0.12560
B34      0.71133   0.68569   0.12538
B35      0.71254   0.31767  -0.11992
B36      0.29327   0.67619  -0.12351
O1      0.17653   0.07459  -0.00472
O2      0.09435  -0.13463  -0.00728
O3      0.10953  -0.00965   0.08647
O4      0.11353  -0.00760  -0.09914
O5     -0.00002   0.00006   0.00724
O6      0.90126  -0.12261  -0.00662
O7      0.90768   0.14211  -0.00424
O8      0.89152   0.00797   0.08766
O9      0.89702   0.00864  -0.09796
O10      0.50117   0.49354  -0.02858
O11      0.59242   0.62768   0.00393
O12      0.59693   0.36282  -0.00037
O13      0.65746   0.49526   0.07189
O14      0.62480   0.49917  -0.08610
O15      0.40154   0.36883  -0.00765
O16      0.41219   0.63317  -0.00632
O17      0.37684   0.50177   0.08189
O18      0.38194   0.50311  -0.09727
O19      0.18280   0.21620  -0.06825
O20      0.17995   0.21628   0.05813
O21     -0.19965  -0.19642  -0.05172
O22     -0.17401  -0.20573   0.06650
O23     -0.18044   0.20757   0.06563
O24     -0.20027   0.18531  -0.05223
O25      0.17921  -0.20692   0.06296
O26      0.19835  -0.19605  -0.05578
O27      0.68463   0.69309  -0.06149
O28      0.68889   0.69945   0.05915
O29      0.29763   0.30847  -0.05674
O30      0.31823   0.29226   0.06204
O31      0.32728   0.70552   0.06277
O32      0.30723   0.68710  -0.05497
O33      0.68938   0.30889   0.06929
O34      0.70174   0.30740  -0.05072
O35      0.20542  -0.08484   0.14302
O36      0.19735   0.08871   0.13704
O37     -0.19560   0.08998   0.15200
O38     -0.19576  -0.08224   0.14769
O39     -0.19313  -0.09085  -0.14632
O40     -0.20155   0.08165  -0.14922
O41      0.20499   0.08879  -0.14590
O42      0.21367  -0.08430  -0.14615
O43      0.72724   0.41833   0.15487
O44      0.72377   0.59280   0.14757
O45      0.28957   0.58715   0.14204
O46      0.28980   0.41283   0.14254
O47      0.29388   0.41210  -0.15318
O48      0.28818   0.58463  -0.15045
O49      0.71149   0.58267  -0.14970
O50      0.70951   0.40937  -0.14771
O51      0.25655   0.24657  -0.15979
O52     -0.24905  -0.25089  -0.15358
O53     -0.24550   0.25008   0.16250
O54      0.25451  -0.24644   0.15305
O55     -0.25144  -0.23896   0.15518
O56      0.24638   0.24888   0.15384
O57      0.25718  -0.24843  -0.15409
O58     -0.25245   0.24295  -0.15214
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Starting Wyckoff positions:
#
#    1     4g     0.1019   0.0000   0.0000
#    2     8p     0.1471   0.1894   0.0000
#    3     8o     0.1446   0.0000   0.1472
#    4    16r     0.1994   0.1891  -0.1319
#
#   Coordination Sequence :
#
# PCOD1533451 V2B16O29        R =  0.0144   65
#   4
#   4  8  8 16
#    5   8   8  10  12  14  22  28  28   0
#    3   6   9   9  11  16  17  23  31   0
#    3   6  10  10  12  20  20  24  32   0
#    3   5   7  11  14  15  21  26  25   0
#
#_framework_density    7.10
#
