data_PCOD1534330
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
V10B4O31       PCOD1534330 R =  0.0147
Probable space group: P 4/M M M
;
_chemical_formula_sum  "V10 B4 O31"
_cell_formula_units_Z    2
_cell_length_a         17.2669
_cell_length_b         17.2669
_cell_length_c          9.4013
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2802.96
_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      0.59615   0.00314   0.49414
V2      0.38600  -0.00257   0.49546
V3     -0.00221   0.60694   0.50331
V4     -0.00321   0.39575   0.48998
V5      0.39110   0.10795   0.18750
V6     -0.39725  -0.10188   0.18658
V7     -0.10579   0.39222   0.17817
V8      0.09671  -0.40038   0.18366
V9     -0.40150   0.10173  -0.17349
V10      0.39820  -0.10062  -0.18867
V11      0.10505   0.40120  -0.18768
V12     -0.10499  -0.40018  -0.17961
V13     -0.39615  -0.10014  -0.18051
V14      0.38968   0.10254  -0.18038
V15      0.09910  -0.39747  -0.17624
V16     -0.09877   0.39382  -0.18548
V17      0.39499  -0.09972   0.18002
V18     -0.40011   0.10656   0.17674
V19     -0.10696  -0.40042   0.18342
V20      0.10198   0.39854   0.18028
B21     -0.26211  -0.14673   0.00500
B22      0.25454   0.14460   0.00074
B23      0.15355  -0.26597   0.00674
B24     -0.14595   0.25953  -0.01581
B25      0.26369  -0.15114  -0.00631
B26     -0.26460   0.15346  -0.00023
B27     -0.15383  -0.26396   0.00335
B28      0.15222   0.26575  -0.00520
O1      0.49090   0.00312   0.46683
O2      0.60953  -0.08248   0.37822
O3      0.61010   0.08435   0.36826
O4      0.60943   0.07508   0.63747
O5      0.61879  -0.06725   0.63592
O6      0.37670   0.08154   0.37478
O7      0.38239  -0.08528   0.37258
O8      0.35807  -0.07066   0.63778
O9      0.38372   0.07233   0.63305
O10      0.00257   0.50157   0.50331
O11      0.07426   0.61177   0.37176
O12     -0.07749   0.61161   0.36885
O13     -0.07910   0.61395   0.63371
O14      0.07153   0.61985   0.63887
O15     -0.08478   0.37594   0.36749
O16      0.08170   0.38822   0.37106
O17      0.07099   0.38735   0.62937
O18     -0.07184   0.36933   0.63244
O19      0.41745   0.12826   0.00200
O20      0.39764   0.00450   0.14789
O21      0.29253   0.13388   0.12812
O22      0.49611   0.10420   0.21845
O23     -0.42631  -0.12151   0.00240
O24     -0.39642   0.00168   0.14753
O25     -0.29726  -0.11650   0.12497
O26     -0.50155  -0.09717   0.22147
O27     -0.12549   0.42320  -0.00514
O28     -0.00187   0.39172   0.14086
O29     -0.11713   0.29376   0.10611
O30     -0.09500   0.49581   0.21818
O31      0.11815  -0.43291   0.00307
O32     -0.00528  -0.38775   0.13586
O33      0.12196  -0.30217   0.12411
O34      0.12300  -0.50053   0.23060
O35     -0.37986   0.00068  -0.12663
O36     -0.42904   0.14453   0.00021
O37     -0.30207   0.12837  -0.12168
O38     -0.50570   0.10002  -0.21193
O39      0.38660   0.00020  -0.13123
O40      0.42604  -0.12024  -0.00303
O41      0.29974  -0.12547  -0.12877
O42      0.50176  -0.11503  -0.22891
O43      0.00341   0.39164  -0.13485
O44      0.12169   0.43093  -0.00220
O45      0.12537   0.30215  -0.12634
O46      0.12120   0.50324  -0.23441
O47     -0.00366  -0.38811  -0.12943
O48     -0.12861  -0.43120   0.00132
O49     -0.12963  -0.30181  -0.11845
O50     -0.08841  -0.50269  -0.22286
O51     -0.29804  -0.12642  -0.12124
O52      0.28934   0.11524  -0.12023
O53      0.14123  -0.30491  -0.11906
O54     -0.13344   0.29614  -0.14458
O55      0.29786  -0.12844   0.12004
O56     -0.30200   0.13892   0.12686
O57     -0.13028  -0.30126   0.12601
O58      0.13986   0.30397   0.12182
O59     -0.20963  -0.20699   0.00712
O60      0.20469   0.20626  -0.01310
O61      0.20824  -0.20814   0.00411
O62     -0.20611   0.20737  -0.00629
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1     4m     0.5921   0.0000   0.5000
#    2    16u     0.3951   0.1135   0.1746
#    3     8p    -0.2472  -0.1339   0.0000
#
#   Coordination Sequence :
#
# PCOD1534330 V10B4O31        R =  0.0147  123
#   3
#   4 16  8
#    5  12  14  18  42  66  72  88 119 154
#    5  10  15  24  39  58  75  92 122 156
#    3   8  16  25  32  45  78 108 119 138
#
#_framework_density    9.99
#
