data_PCOD1501840
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501840 R =  0.0029
Probable space group: I M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         11.2720
_cell_length_b         11.2720
_cell_length_c         11.2720
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1432.21
_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      0.00212   0.68808   0.83882
B2     -0.00256   0.31781   0.84828
B3     -0.00451   0.68497   0.15051
B4      0.00236   0.30998   0.16054
B5      0.84306  -0.00180   0.68803
B6      0.83993   0.00077   0.32338
B7      0.15811  -0.00291   0.67780
B8      0.15254   0.00103   0.31062
B9      0.68334   0.84019  -0.00032
B10      0.31449   0.84044  -0.00115
B11      0.68615   0.15576   0.00055
B12      0.31116   0.15754   0.00053
B13      0.69137  -0.00049   0.15569
B14      0.31081  -0.00114   0.15575
B15      0.68559  -0.00298   0.84477
B16      0.30766  -0.00338   0.84378
B17     -0.00709   0.84653   0.31318
B18     -0.00122   0.83999   0.68050
B19     -0.00150   0.16149   0.32158
B20      0.00420   0.15264   0.69123
B21      0.84033   0.68254  -0.00235
B22      0.84027   0.31549  -0.00401
B23      0.15704   0.68341  -0.00263
B24      0.15879   0.31825   0.00478
B25      0.50320   0.17972   0.34364
B26      0.50427   0.81582   0.34662
B27      0.49996   0.18832   0.65378
B28      0.50038   0.81906   0.65819
B29      0.34185   0.49829   0.18677
B30      0.34677   0.50248   0.80962
B31      0.66001   0.49880   0.17891
B32      0.65878   0.49789   0.81375
B33      0.18248   0.33892   0.49719
B34      0.80951   0.34433   0.50057
B35      0.18411   0.65740   0.49849
B36      0.81172   0.65785   0.49916
B37      0.18853   0.49415   0.65112
B38      0.81487   0.50043   0.65607
B39      0.18536   0.50280   0.34383
B40      0.81064   0.49958   0.33976
B41      0.50564   0.34296   0.81343
B42      0.49679   0.34254   0.19324
B43      0.49860   0.65906   0.81097
B44      0.50310   0.65405   0.19314
B45      0.34214   0.18498   0.49723
B46      0.34456   0.81116   0.50245
B47      0.65791   0.17855   0.49940
B48      0.66068   0.81859   0.50140
O1      0.00385   0.72619   0.72314
O2      0.10524   0.65177   0.89207
O3     -0.10508   0.66354   0.89079
O4      0.00416   0.26434   0.73924
O5      0.10025   0.35239   0.90366
O6     -0.11032   0.35393   0.89173
O7     -0.00978   0.73709   0.26024
O8      0.10311   0.65483   0.10258
O9     -0.10682   0.64269   0.09988
O10     -0.00321   0.27457   0.27694
O11      0.10979   0.34231   0.11353
O12     -0.10080   0.33433   0.10078
O13      0.72924   0.00084   0.73127
O14      0.89882   0.10193   0.65724
O15      0.89152  -0.10857   0.65499
O16      0.73018  -0.00199   0.27115
O17      0.89400   0.10635   0.35024
O18      0.89083  -0.10440   0.35759
O19      0.26848  -0.00566   0.72856
O20      0.10849   0.10484   0.65060
O21      0.10186  -0.10559   0.64539
O22      0.26708  -0.00229   0.26942
O23      0.10467   0.10722   0.34585
O24      0.09950  -0.10337   0.34392
O25      0.72715   0.72665   0.00208
O26      0.65401   0.89606   0.10375
O27      0.65282   0.89006  -0.10705
O28      0.27084   0.72681  -0.00134
O29      0.34457   0.89425   0.10374
O30      0.34654   0.89233  -0.10662
O31      0.65717   0.10632   0.10802
O32      0.72734   0.27008  -0.00424
O33      0.64978   0.10001  -0.10122
O34      0.34160   0.10519   0.10584
O35      0.27142   0.27262  -0.00156
O36      0.33831   0.10217  -0.10432
O37      0.49788   0.22717   0.23174
O38      0.39972   0.14504   0.39759
O39      0.61053   0.14814   0.39153
O40      0.50528   0.76854   0.23456
O41      0.39728   0.84335   0.39754
O42      0.60900   0.85250   0.39651
O43      0.50444   0.23013   0.76803
O44      0.39092   0.16229   0.60633
O45      0.60110   0.14547   0.60158
O46      0.50075   0.77405   0.77140
O47      0.39464   0.84972   0.60659
O48      0.60617   0.84842   0.60593
O49      0.22814   0.49907   0.22998
O50      0.39253   0.39237   0.15472
O51      0.39721   0.60354   0.16119
O52      0.23430   0.49819   0.76379
O53      0.40133   0.39851   0.84160
O54      0.39298   0.60919   0.84502
O55      0.77316   0.49867   0.22387
O56      0.60201   0.39367   0.15948
O57      0.60659   0.60465   0.15201
O58      0.77236   0.50066   0.76994
O59      0.61069   0.39222   0.85040
O60      0.60249   0.60269   0.83940
O61      0.15370   0.38712   0.60505
O62      0.14988   0.39927   0.39689
O63      0.22816   0.22661   0.48835
O64      0.84829   0.39562   0.60396
O65      0.83948   0.39462   0.39396
O66      0.76808   0.23000   0.50389
O67      0.15150   0.59800   0.59936
O68      0.15279   0.61019   0.39064
O69      0.23003   0.77001   0.50381
O70      0.84635   0.60533   0.60342
O71      0.83921   0.60525   0.39297
O72      0.77367   0.77347   0.50102
#
#_symmetry_space_group_name_H-M  I M -3 M
#_symmetry_Int_Tables_number  229
#
#   Starting Wyckoff positions:
#
#    1    48j     0.0000   0.6611   0.8301
#
#   Coordination Sequence :
#
# PCOD1501840 B2O3            R =  0.0029  229
#   1
#  48
#    3   5   6   5   3   1   0   0   0   0
#
#_framework_density   33.51
#
