data_PCOD1501158
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501158 R =  0.0046
Probable space group: I -4 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   20
_cell_length_a         12.1374
_cell_length_b         12.1374
_cell_length_c         10.7830
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1588.52
_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      0.39694   0.00712   0.50191
B2      0.60611   0.00294   0.49879
B3      0.00518   0.61171   0.49697
B4      0.00057   0.39663   0.49506
B5      0.89245   0.50109   0.00387
B6      0.11271   0.49860   0.00041
B7      0.49470   0.10380  -0.00589
B8      0.50034   0.88754   0.00308
B9      0.66572  -0.10168   0.30491
B10     -0.67034   0.09551   0.31190
B11     -0.09849  -0.66572  -0.30873
B12      0.11178   0.67691  -0.31399
B13     -0.65660  -0.08335  -0.30477
B14      0.66148   0.09536  -0.30514
B15      0.10336  -0.67383   0.30988
B16     -0.09906   0.66024   0.30392
B17      1.16484   0.40253   0.80176
B18     -0.14752   0.59025   0.79759
B19      0.40291  -0.16797   0.19710
B20      0.59070   1.14793   0.19636
B21     -0.16484   0.39812   0.19830
B22      1.16357   0.60010   0.19794
B23      0.59790  -0.17202   0.81085
B24      0.39410   1.18355   0.81303
B25      0.50854   0.21492  -0.38029
B26     -0.51024  -0.20756  -0.38795
B27      0.21395  -0.51746   0.38217
B28     -0.21939   0.51197   0.38534
B29     -0.51868   0.21438   0.38370
B30      0.51712  -0.22437   0.38066
B31     -0.22297  -0.52058  -0.38281
B32      0.22106   0.51900  -0.38613
B33      1.01306   0.70760   0.11368
B34     -0.01192   0.28706   0.11727
B35      0.71700  -0.01933   0.88423
B36      0.29270   1.02314   0.88634
B37     -0.00406   0.71472   0.87348
B38      1.01545   0.28720   0.88185
B39      0.28835  -0.01135   0.12050
B40      0.71831   1.00673   0.11665
O1      0.50232   0.04786   0.49711
O2      0.33472   0.01042   0.39555
O3      0.34349   0.00419   0.61423
O4      0.65876  -0.01717   0.38861
O5      0.66816   0.01628   0.60440
O6      0.03707   0.50349   0.49197
O7     -0.01498   0.66727   0.38851
O8      0.02677   0.67141   0.60239
O9      0.01752   0.33162   0.39264
O10     -0.01368   0.34683   0.60841
O11      1.00500   0.49201   0.00040
O12      0.83702   0.48176   0.11263
O13      0.83482   0.52140  -0.10328
O14      0.16909   0.52054   0.10769
O15      0.16904   0.48212  -0.10806
O16      0.51687  -0.00549  -0.02599
O17      0.50738   0.14726   0.11075
O18      0.48050   0.17269  -0.10559
O19      0.48793   0.83268   0.11321
O20      0.51350   0.82916  -0.10471
O21      0.61839  -0.20164   0.33078
O22      0.71485  -0.08416   0.19216
O23     -0.62325   0.19502   0.34065
O24     -0.71695   0.07817   0.19787
O25     -0.20021  -0.62431  -0.33977
O26     -0.07705  -0.69150  -0.18720
O27      0.20873   0.62372  -0.34019
O28      0.09100   0.71134  -0.19507
O29     -0.61340  -0.18147  -0.34540
O30     -0.66064  -0.06133  -0.18006
O31      0.61008   0.19365  -0.32988
O32      0.69323   0.07166  -0.18626
O33      0.20082  -0.62346   0.34044
O34      0.08020  -0.69327   0.18749
O35     -0.19771   0.61578   0.34098
O36     -0.07851   0.67839   0.18074
O37      1.11756   0.30304   0.83098
O38      1.18083   0.43136   0.68021
O39     -0.10353   0.69277   0.81845
O40     -0.20256   0.57044   0.68884
O41      0.42229  -0.20482   0.31511
O42      0.30673  -0.11421   0.16908
O43      0.69252   1.10844   0.16392
O44      0.57018   1.17814   0.31666
O45     -0.18009   0.42265   0.32118
O46     -0.11503   0.30017   0.16752
O47      1.11501   0.69886   0.16760
O48      1.16493   0.56819   0.32004
O49      0.69643  -0.12336   0.84110
O50      0.57852  -0.20092   0.69019
O51      0.29822   1.12875   0.84147
O52      0.41594   1.21075   0.69234
O53      0.49926   0.25405  -0.49898
O54     -0.49475  -0.25961  -0.49935
O55      0.26013  -0.49856   0.49627
O56     -0.26438   0.49518   0.50015
O57      1.00093   0.74651  -0.00458
O58      0.00177   0.24674  -0.00045
O59      0.76156  -0.00382   0.99989
O60      0.25003   1.00137   1.00154
#
#_symmetry_space_group_name_H-M  I -4 2 M
#_symmetry_Int_Tables_number  121
#
#   Starting Wyckoff positions:
#
#    1     8g     0.3871   0.0000   0.5000
#    2    16j     0.6403  -0.0897   0.2858
#    3    16j     0.5272   0.2453  -0.3857
#
#   Coordination Sequence :
#
# PCOD1501158 B2O3            R =  0.0046  121
#   3
#   8 16 16
#    3   6  10  10  10   8   8   8   8   0
#    3   6  11   9  10   8   8   8   8   0
#    3   6  11  11   8   8   8   8   8   0
#
#_framework_density   25.18
#
