data_PCOD1500298
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500298 R =  0.0050
Probable space group: P 4/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         15.1971
_cell_length_b         15.1971
_cell_length_c         10.1103
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2335.00
_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      0.69726  -0.01043   0.28343
B2      0.30094   0.00361   0.28316
B3     -0.00183   0.67782   0.26565
B4     -0.00318   0.30407   0.28160
B5      0.30638   0.00202   0.71425
B6      0.69486   0.00070   0.71324
B7     -0.00301   0.32153   0.72734
B8      0.00207   0.70417   0.70859
B9      0.59008   0.01001   0.49698
B10     -0.58934  -0.00184   0.49378
B11     -0.00551   0.59183   0.50305
B12     -0.00435  -0.58683   0.49408
B13      0.26605   0.14639   0.13140
B14     -0.27310  -0.15327   0.12826
B15     -0.14734   0.26124   0.13915
B16      0.13734  -0.27037   0.12046
B17     -0.25465   0.13462  -0.13206
B18      0.26831  -0.13668  -0.12541
B19      0.13681   0.26513  -0.13162
B20     -0.13506  -0.23876  -0.14757
B21     -0.28027  -0.14196  -0.13503
B22      0.25759   0.14059  -0.13370
B23      0.14620  -0.26268  -0.14163
B24     -0.14359   0.26951  -0.12403
B25      0.24563  -0.13213   0.13469
B26     -0.26316   0.13146   0.13062
B27     -0.13724  -0.26226   0.11459
B28      0.14207   0.26792   0.13385
O1      0.63553  -0.00459   0.38197
O2      0.70901  -0.09000   0.22138
O3      0.72374   0.06493   0.22007
O4      0.29051   0.08325   0.22114
O5      0.26248  -0.07013   0.23001
O6      0.36607  -0.00628   0.37588
O7     -0.00628   0.64027   0.38868
O8      0.07837   0.69372   0.20802
O9     -0.07713   0.70592   0.20369
O10     -0.07974   0.27241   0.22762
O11      0.07606   0.28580   0.22255
O12     -0.00742   0.36884   0.37607
O13      0.36414   0.00167   0.60995
O14      0.29375  -0.07469   0.78361
O15      0.28724   0.08005   0.77637
O16      0.63500   0.01629   0.61432
O17      0.73555   0.07119   0.77235
O18      0.68880  -0.07604   0.78457
O19     -0.00730   0.36729   0.61074
O20      0.07691   0.29834   0.78009
O21     -0.07884   0.29543   0.78979
O22     -0.00100   0.63421   0.62271
O23     -0.07523   0.73888   0.75634
O24      0.08056   0.72695   0.76626
O25      0.49987   0.01151   0.49536
O26      0.00776   0.50264   0.49635
O27      0.27562   0.12999  -0.00145
O28      0.20849   0.21136   0.16989
O29     -0.29606  -0.13832  -0.00122
O30     -0.20879  -0.21417   0.15594
O31     -0.13360   0.28438   0.00930
O32     -0.21354   0.20281   0.16821
O33      0.12880  -0.28620  -0.01274
O34      0.18842  -0.20017   0.15940
O35     -0.20425   0.20714  -0.16140
O36     -0.27254   0.11501  -0.00217
O37      0.21227  -0.20286  -0.16423
O38      0.27314  -0.11727   0.00717
O39      0.19498   0.20105  -0.17070
O40      0.12685   0.28123   0.00131
O41     -0.20854  -0.18984  -0.17670
O42     -0.11888  -0.26271  -0.01870
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Coordination Sequence :
#
# PCOD1500298 B2O3            R =  0.0050  123
#   3
#   8  4 16
#    3   6   9  15  23  29  40  57  67  82
#    3   6  12  18  22  28  38  53  72  89
#    3   5   8  13  22  33  41  50  65  84
#
#_framework_density   11.99
#
