data_PCOD1500672
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500672 R =  0.0050
Probable space group: F M M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         12.9197
_cell_length_b         13.9508
_cell_length_c         16.3252
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2942.47
_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     -0.00590   0.17494   0.69943
B2      0.00111   0.83470   0.70290
B3      0.49957   0.18748   0.20915
B4      0.50106   0.80463   0.21137
B5      0.50233   0.67785   0.70132
B6      0.49957   0.31982   0.70761
B7      0.00179   0.68101   0.20774
B8      0.00123   0.31850   0.20713
B9     -0.00006   0.10537   0.85542
B10      0.00278  -0.09098   0.85770
B11      0.49976   0.10297   1.35815
B12      0.50094  -0.09125   1.35383
B13      0.51286   0.59840   0.85445
B14      0.50243   0.40235   0.85930
B15      0.00167   0.60360   1.36072
B16     -0.00743   0.40762   1.35652
B17      0.14330   0.23570   0.59877
B18     -0.14436  -0.25066   0.61218
B19      0.14635  -0.23774   0.60649
B20     -0.14759   0.26012   0.60687
B21      0.64895   0.26324   1.11537
B22      0.35880  -0.25668   1.10615
B23      0.64817  -0.26477   1.11388
B24      0.35682   0.24584   1.10564
B25      0.64577   0.74459   0.59848
B26      0.35272   0.24288   0.61518
B27      0.64101   0.26600   0.59797
B28      0.35838   0.76195   0.60988
B29      0.14687   0.73480   1.10197
B30     -0.14336   0.26542   1.09952
B31      0.14587   0.24207   1.11214
B32     -0.14150   0.75097   1.10665
B33      0.00074   0.31710   1.50464
B34      0.00080  -0.32011   1.51413
B35      0.50590   0.32142   2.01140
B36      0.50635  -0.31490   2.00400
B37      0.50198   0.82580   1.50564
B38      0.49563   0.17292   1.51408
B39      0.00414   0.80869   2.00220
B40      0.00079   0.18468   2.00666
O1     -0.00416   0.14969   0.78055
O2      0.08576   0.19357   0.65983
O3     -0.09668   0.20733   0.66536
O4      0.00090   0.86311   0.78336
O5     -0.08931   0.80265   0.66791
O6      0.09343   0.81207   0.66580
O7      0.50115   0.15998   0.28974
O8      0.59029   0.21515   0.17231
O9      0.40651   0.20615   0.17180
O10      0.49976   0.85614   0.28283
O11      0.41043   0.78458   0.17077
O12      0.59290   0.77620   0.17672
O13      0.50561   0.64317   0.77982
O14      0.59210   0.70115   0.66088
O15      0.41107   0.71201   0.66923
O16      0.50473   0.35316   0.78653
O17      0.40683   0.28992   0.67536
O18      0.58879   0.30369   0.66396
O19      0.00123   0.65344   0.28831
O20      0.09349   0.70069   0.16863
O21     -0.08838   0.70977   0.17044
O22     -0.00115   0.36269   0.28200
O23     -0.08812   0.30513   0.16300
O24      0.09324   0.28754   0.17418
O25      0.00225   0.00724   0.86058
O26      0.00511   0.15933   0.92556
O27      0.00518  -0.14339   0.92881
O28      0.48554   0.00593   1.35023
O29      0.48929   0.14427   1.43388
O30      0.49819  -0.13770   1.42785
O31      0.50394   0.50055   0.85892
O32      0.50892   0.65156   0.92513
O33      0.50526   0.35302   0.93189
O34     -0.00810   0.50578   1.36019
O35      0.00129   0.65248   1.43353
O36      0.00034   0.35513   1.42726
O37      0.24711   0.25115   0.61053
O38      0.09165   0.28444   0.53810
O39     -0.09139  -0.29835   0.55167
O40     -0.24970  -0.24099   0.60682
O41      0.25242  -0.24086   0.60763
O42      0.09142  -0.28969   0.54982
O43     -0.25339   0.25696   0.60177
O44     -0.09108   0.30017   0.54444
O45      0.75337   0.24638   1.11067
O46      0.59844   0.30406   1.05002
O47      0.25274  -0.25833   1.10510
O48      0.41407  -0.29112   1.04052
O49      0.59616  -0.30030   1.04705
O50      0.75230  -0.24662   1.10758
O51      0.25099   0.25351   1.10510
O52      0.41518   0.29126   1.04703
O53      0.59304   0.79069   0.53702
O54      0.40607   0.19331   0.55602
O55      0.58651   0.21229   0.54215
O56      0.41210   0.80365   0.54655
O57      0.09400   0.77831   1.03903
O58     -0.09070   0.21817   1.03863
O59      0.09095   0.20247   1.04855
O60     -0.08748   0.78926   1.04187
#
#_symmetry_space_group_name_H-M  F M M 2
#_symmetry_Int_Tables_number   42
#
#   Coordination Sequence :
#
# PCOD1500672 B2O3            R =  0.0050   42
#   3
#  16  8 16
#    3   5   9  15  23  35  47  61  79  92
#    3   6  10  16  24  32  48  66  77  94
#    3   5   8  15  25  34  47  61  74  97
#
#_framework_density   13.59
#
