data_PCOD1501270
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501270 R =  0.0050
Probable space group: P 42/N C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   28
_cell_length_a         17.6047
_cell_length_b         17.6047
_cell_length_c          7.0007
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2169.68
_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      0.49396   0.33444   0.16867
B2      0.00780   0.16025   0.16319
B3      0.16253   0.50300   0.65899
B4      0.33716   0.00740   0.67506
B5      0.50555   0.83846   0.32487
B6      0.99419   0.66631   0.32586
B7      0.83939   0.98484   0.82696
B8      0.66543   0.50927   0.83286
B9      0.50979   0.65945   0.82702
B10      0.99019   0.83937   0.83697
B11      0.83951   0.51650   0.33494
B12      0.65549   0.98614   0.31717
B13      0.49159   0.16618   0.66349
B14      0.00867   0.34056   0.67680
B15      0.15940   0.01393   0.17835
B16      0.33812   0.48710   0.16496
B17      0.44604  -0.45278  -0.00686
B18      0.04891   0.95363  -0.00116
B19      0.94738   0.45258   0.51691
B20     -0.45434   0.04981   0.49181
B21     -0.45207   0.44755  -0.00760
B22      0.94448   0.05426  -0.00946
B23      0.04857  -0.43935   0.51212
B24      0.44456   0.94537   0.50025
B25      0.33073   0.07134   0.36557
B26      0.17161   0.44246   0.34174
B27      0.43257   0.32194   0.85645
B28      0.07067   0.17752   0.85207
B29     -0.32854   0.56828   0.13909
B30      0.83084  -0.07696   0.14119
B31      0.56738   0.82130  -0.36660
B32     -0.06442  -0.32768  -0.35970
B33     -0.32879  -0.07685  -0.37410
B34      0.82267   0.57805  -0.35222
B35      0.56771  -0.34065   0.13691
B36     -0.06887   0.81853   0.14845
B37      0.33307   0.42703   0.85319
B38      0.17269   0.07416   0.86199
B39      0.42861   0.17680   0.35988
B40      0.07608   0.33561   0.36667
B41      0.15483   0.04980   0.52585
B42      0.34788   0.43783   0.50912
B43      0.44058   0.16192   1.00981
B44      0.05670   0.33719   1.01893
B45     -0.16014   0.55969  -0.01121
B46      0.65917  -0.06357  -0.02939
B47      0.55442   0.65729  -0.51633
B48     -0.05575  -0.16358  -0.50889
B49     -0.15592  -0.06340  -0.51445
B50      0.66230   0.55826  -0.51216
B51      0.56091  -0.16515  -0.02058
B52     -0.04587   0.65270  -0.02271
B53      0.14981   0.44240   0.99503
B54      0.33803   0.05750   1.01531
B55      0.44878   0.33831   0.51554
B56      0.04756   0.15042   0.51755
O1      0.48585   0.31257   0.35561
O2      0.54610   0.38939   0.12274
O3      0.46038   0.29363   0.02492
O4      0.01850   0.17912   0.35119
O5     -0.05263   0.11529   0.11194
O6      0.04242   0.20251   0.02320
O7      0.19993   0.48037   0.49666
O8      0.18129   0.47304   0.83296
O9      0.10700   0.55725   0.64179
O10      0.29882   0.04300   0.52977
O11      0.31370   0.01624   0.86055
O12      0.38627  -0.05032   0.62943
O13      0.44789   0.88801   0.36783
O14      0.51956   0.81809   0.13953
O15      0.53400   0.79442   0.46983
O16      0.98040   0.68663   0.14035
O17      1.04901   0.61374   0.36862
O18      0.95964   0.70471   0.47272
O19      0.88479   1.04630   0.86619
O20      0.80088   0.95101   0.97470
O21      0.81539   0.97290   0.64310
O22      0.68689   0.51954   0.64636
O23      0.61069   0.45701   0.87879
O24      0.70682   0.54238   0.97693
O25      0.51601   0.68314   0.64108
O26      0.45319   0.60992   0.87765
O27      0.54986   0.69542   0.96885
O28      1.04502   0.89224   0.87854
O29      0.96339   0.79385   0.98143
O30      0.98255   0.81460   0.65201
O31      0.89219   0.46203   0.38067
O32      0.81445   0.52366   0.15046
O33      0.79713   0.54904   0.47779
O34      0.67626   0.97854   0.12964
O35      0.60589   1.04270   0.36882
O36      0.69829   0.95224   0.45714
O37      0.46087   0.20906   0.51906
O38      0.47937   0.18562   0.85051
O39      0.54185   0.10935   0.61798
O40      0.05177   0.30625   0.53772
O41      0.01382   0.31764   0.86333
O42     -0.05017   0.38669   0.62178
O43      0.18487   0.01848   0.36308
O44      0.10676  -0.04019   0.12905
O45      0.19907   0.04969   0.03548
O46      0.31749   0.47152   0.34951
O47      0.38895   0.54422   0.12640
O48      0.29941   0.45438   0.01613
O49      0.48072  -0.51913  -0.06097
O50     -0.00564   1.00903  -0.01098
O51      0.99793   0.50981   0.55369
O52     -0.50828  -0.00635   0.49989
O53      0.40144   0.10388   0.37739
O54      0.30451   0.04742   0.19070
O55      0.14630   0.36909   0.35780
O56      0.16478   0.47702   0.16671
O57      0.36193   0.35478   0.85124
O58      0.47478   0.31667   0.69224
O59      0.14145   0.14520   0.84520
O60      0.02858   0.18411   0.68788
O61     -0.40424   0.58678   0.12883
O62     -0.30071   0.54988   0.31637
O63      0.82468  -0.03657   0.30779
O64      0.86041  -0.14886   0.14578
O65      0.53443   0.80827  -0.19240
O66      0.63863   0.85242  -0.37427
O67     -0.02146  -0.32144  -0.19727
O68     -0.13700  -0.35539  -0.34842
O69     -0.31871  -0.03821  -0.20606
O70      0.80536   0.54339  -0.18214
O71      0.54099  -0.31187   0.30645
O72     -0.02793   0.81594   0.31499
O73      0.32773   0.46639   0.68471
O74      0.18683   0.03275   0.69956
O75      0.45053   0.19937   0.18022
O76      0.03476   0.32277   0.20350
O77      0.08366   0.08146   0.51996
O78      0.37590   0.36519   0.49809
O79      0.40813   0.09118   1.00819
O80      0.12754   0.36762   0.99135
O81     -0.08707   0.58681  -0.01209
O82      0.63313  -0.13636  -0.00715
O83      0.59020   0.58803  -0.50838
O84     -0.12825  -0.13577  -0.49545
#
#_symmetry_space_group_name_H-M  P 42/N C M
#_symmetry_Int_Tables_number  138
#
#   Starting Wyckoff positions:
#
#    1    16j     0.4830   0.3337   0.1889
#    2     8h     0.4517  -0.4517   0.0000
#    3    16j     0.3347   0.0683   0.3377
#    4    16j     0.1651   0.0611   0.5272
#
#   Coordination Sequence :
#
# PCOD1501270 B2O3            R =  0.0050  138
#   3
#  16  8 32
#    3   6   8  10  10   8  10  10   8   0
#    3   6   8   8  10  10   8  10  10   0
#    3   5   7   9  11  11   9   9  10   0
#
#_framework_density   25.81
#
