data_PCOD1500315
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500315 R =  0.0014
Probable space group: P 42/M C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         12.6094
_cell_length_b         12.6094
_cell_length_c          9.4406
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1501.02
_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      0.78378   0.51102   0.00319
B2      0.21427   0.48956   0.00350
B3      0.48508   0.78353   0.50011
B4      0.50999   0.21443   0.50584
B5      0.21642   0.50636   0.50494
B6      0.78397   0.48052   0.50405
B7      0.51112   0.78045   0.00277
B8      0.46846   0.20873   0.00187
B9      0.57542   0.57255   0.00397
B10     -0.57966  -0.57965  -0.00483
B11     -0.57789   0.57628   0.49888
B12      0.57491  -0.57815   0.50195
B13      0.10714   0.48832   0.25652
B14     -0.10922   0.49046   0.25437
B15      0.50931   0.10342  -0.24542
B16      0.49221  -0.11290  -0.24716
B17     -0.10712   0.49348  -0.24677
B18      0.10866   0.51687  -0.24545
B19      0.50723  -0.10808   0.25177
B20      0.49985   0.10851   0.25405
O1      0.68130   0.54757   0.00575
O2      0.84074   0.50383   0.12669
O3      0.83494   0.49943  -0.12412
O4      0.15940   0.48989   0.12914
O5      0.16346   0.51616  -0.11989
O6      0.31710   0.45437  -0.00006
O7      0.44601   0.68219   0.50604
O8      0.48569   0.83607   0.37298
O9      0.50249   0.83796   0.62381
O10      0.49425   0.16519   0.37790
O11      0.54100   0.31867   0.50931
O12      0.51669   0.15404   0.62642
O13      0.16163   0.50808   0.37937
O14      0.31874   0.54337   0.50795
O15      0.16152   0.49769   0.62996
O16      0.83378   0.50041   0.37746
O17      0.68133   0.44422   0.50387
O18      0.84233   0.47701   0.62646
O19      0.54416   0.67676   0.00705
O20      0.49209   0.82748  -0.12563
O21      0.51172   0.84040   0.12399
O22      0.49461   0.16155  -0.12433
O23      0.49708   0.16022   0.12633
O24      0.44220   0.31413   0.00416
O25      0.50114   0.49313  -0.00161
O26     -0.49770   0.50271   0.49619
O27     -0.00117   0.47933   0.25945
O28      0.50560  -0.00511  -0.23903
O29     -0.00004   0.51255  -0.24405
O30      0.51269   0.00051   0.25721
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Coordination Sequence :
#
# PCOD1500315 B2O3            R =  0.0014  132
#   3
#   8  4  8
#    3   6  11  19  25  39  48  68  93 112
#    3   6  12  22  24  36  58  84  96 113
#    3   6  10  18  29  38  47  60  90 124
#
#_framework_density   13.32
#
