data_PCOD1500327
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500327 R =  0.0047
Probable space group: I 4/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         17.3118
_cell_length_b         17.3118
_cell_length_c         12.5645
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3765.53
_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      0.19568   0.69575   0.25635
B2      0.81403   0.29815   0.24390
B3      0.30810   0.19684   0.25434
B4      0.70069   0.80834   0.25037
B5      0.80162   0.30651   0.74461
B6      0.18742   0.69584   0.75762
B7      0.68660   0.80387   0.74926
B8      0.30304   0.18999   0.75259
B9      0.68805   0.19614   0.74518
B10      0.30023   0.80690   0.75874
B11      0.80009   0.69397   0.75340
B12      0.19127   0.30203   0.75760
B13      0.31122   0.80408   0.25608
B14      0.69927   0.19004   0.24610
B15      0.20165   0.31284   0.25866
B16      0.80639   0.69029   0.25217
B17      0.07811   0.69575   0.40198
B18     -0.07119  -0.69719   0.39200
B19     -0.69581   0.07805   0.39694
B20      0.69198  -0.07419   0.39427
B21     -0.08323   0.69986  -0.39364
B22      0.07544  -0.69118  -0.38920
B23      0.68277   0.07504  -0.39227
B24     -0.69491  -0.08061  -0.39431
B25     -0.07787  -0.69667  -0.39609
B26      0.07015   0.69819  -0.38628
B27      0.68856  -0.07692  -0.39248
B28     -0.69349   0.07352  -0.39236
B29      0.08141  -0.68606   0.39928
B30     -0.07519   0.70068   0.39477
B31     -0.69144  -0.07590   0.39478
B32      0.67794   0.07758   0.39452
B33      0.57234   1.19497   0.89295
B34      0.41819  -0.18995   0.90374
B35     -0.19884   0.57539   0.89776
B36      1.19416   0.42221   0.89783
B37      0.42612   1.19014   0.11221
B38      0.58234  -0.19239   0.10552
B39      1.18998   0.58003   0.10771
B40     -0.18810   0.41934   0.10438
B41      0.42909  -0.20055   0.11410
B42      0.57870   1.19143   0.10570
B43      1.19338   0.42741   0.11002
B44     -0.19466   0.57207   0.11019
B45      0.57172  -0.18432   0.89488
B46      0.41978   1.19623   0.89950
B47     -0.19507   0.42250   0.89223
B48      1.19275   0.57453   0.89539
O1      0.25488   0.74842   0.25856
O2      0.13657   0.70039   0.32874
O3      0.19582   0.63804   0.18149
O4      0.75278   0.24823   0.25231
O5      0.80821   0.36115   0.17812
O6      0.87489   0.29264   0.31342
O7      0.25110   0.25152   0.24754
O8      0.29976   0.13448   0.32079
O9      0.37174   0.20211   0.18980
O10      0.75355   0.74934   0.25441
O11      0.70526   0.86929   0.32002
O12      0.64132   0.80524   0.17809
O13      0.74440   0.25170   0.74373
O14      0.79797   0.36685   0.81511
O15      0.86360   0.29998   0.67725
O16      0.24328   0.75190   0.76153
O17      0.19464   0.63039   0.81828
O18      0.12419   0.70510   0.69306
O19      0.74427   0.75001   0.75869
O20      0.62346   0.80036   0.81490
O21      0.69564   0.86512   0.68110
O22      0.24754   0.24647   0.75132
O23      0.36067   0.19230   0.82727
O24      0.29668   0.12715   0.68676
O25      0.62782   0.20149   0.81572
O26      0.69465   0.13245   0.68108
O27      0.35986   0.80405   0.83052
O28      0.29903   0.86326   0.68206
O29      0.79934   0.63365   0.82404
O30      0.85830   0.69982   0.67985
O31      0.20044   0.36395   0.82448
O32      0.12932   0.29923   0.68966
O33      0.37607   0.79417   0.19486
O34      0.30282   0.87000   0.31556
O35      0.69798   0.13442   0.32384
O36      0.63782   0.19700   0.17783
O37      0.20486   0.37261   0.18723
O38      0.13969   0.30663   0.32612
O39      0.87106   0.69434   0.31504
O40      0.79579   0.62763   0.18686
O41      0.00213   0.69785   0.37047
O42      0.09344   0.69597   0.50926
O43      0.00582  -0.69207   0.36723
O44     -0.09396  -0.69776   0.49676
O45     -0.69474   0.00123   0.36969
O46     -0.69508   0.09676   0.50316
O47      0.68395   0.00157   0.36407
O48      0.69180  -0.09282   0.50053
O49     -0.00722   0.69840  -0.36216
O50     -0.09884   0.70116  -0.50081
O51     -0.00186  -0.69406  -0.36502
O52      0.09805  -0.68777  -0.49382
O53      0.68536  -0.00096  -0.36117
O54      0.67759   0.09346  -0.49830
O55     -0.69565  -0.00368  -0.36733
O56     -0.69362  -0.09909  -0.50070
O57      0.49543   1.19479   0.86612
O58      0.59337   1.19414   0.99833
O59      0.49405  -0.18519   0.87229
O60      0.40368  -0.19760   1.01073
O61     -0.19709   0.49950   0.86588
O62     -0.19749   0.59209   1.00457
O63      1.19599   0.49813   0.86669
O64      1.19192   0.40610   1.00480
O65      0.50306   1.19025   0.13888
O66      0.40513   1.19299   0.00686
O67      0.50661  -0.19814   0.13711
O68      0.59689  -0.18516  -0.00142
O69      1.19011   0.50392   0.13849
O70      1.19455   0.59565   0.00073
O71     -0.19171   0.49510   0.13656
O72     -0.19202   0.40229  -0.00218
#
#_symmetry_space_group_name_H-M  I 4/M M M
#_symmetry_Int_Tables_number  139
#
#   Coordination Sequence :
#
# PCOD1500327 B2O3            R =  0.0047  139
#   2
#  16 32
#    3   6  10  14  24  39  48  57  78 106
#    3   5   9  16  24  33  47  65  80  96
#
#_framework_density   12.75
#
