data_PCOD1500199
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500199 R =  0.0047
Probable space group: P M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   28
_cell_length_a         19.1229
_cell_length_b         19.1229
_cell_length_c         19.1229
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          6992.92
_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      0.28872   0.29182   0.29019
B2      0.70857   0.70499   0.29357
B3      0.70765   0.28512   0.70848
B4      0.28951   0.71648   0.71295
B5      0.28547   0.29169   0.71005
B6      0.71546   0.71461   0.71578
B7      0.28935   0.71542   0.28825
B8      0.71351   0.28717   0.28702
B9      0.36870   0.37167   0.20442
B10     -0.36797  -0.37224   0.20128
B11     -0.37287   0.36570  -0.20575
B12      0.36887  -0.36539  -0.20353
B13      0.20266   0.36634   0.36922
B14      0.20722  -0.36488  -0.36679
B15     -0.21071  -0.37225   0.37687
B16     -0.21069   0.36921  -0.37015
B17      0.36920   0.21091   0.37504
B18     -0.37163   0.20576  -0.37190
B19      0.36742  -0.19734  -0.36684
B20     -0.36896  -0.21094   0.37563
B21      0.36877   0.37083  -0.20715
B22     -0.36857  -0.36838  -0.20890
B23      0.36682  -0.36849   0.20540
B24     -0.37188   0.36569   0.20570
B25      0.36665   0.20590  -0.36679
B26     -0.36879   0.20890   0.36573
B27     -0.36856  -0.20650  -0.36773
B28      0.37005  -0.20883   0.37331
B29      0.20454   0.37157  -0.37163
B30      0.21421  -0.36768   0.37124
B31     -0.20188   0.36705   0.36829
B32     -0.20681  -0.36957  -0.36162
B33      0.49578   0.31291   0.21046
B34      0.50039  -0.32806   0.22138
B35      0.49831   0.31283  -0.20834
B36      0.49947  -0.31687  -0.21988
B37      0.22716   0.49842   0.32629
B38      0.22293   0.50220  -0.32046
B39     -0.22538   0.49854   0.32269
B40     -0.22008   0.49788  -0.31203
B41      0.31214   0.20989   0.50381
B42     -0.31954   0.22719   0.49758
B43      0.31388  -0.21075   0.50322
B44     -0.31107  -0.20801   0.50442
B45      0.32027   0.50245  -0.21667
B46     -0.32341   0.49742  -0.21560
B47      0.31489   0.50073   0.21480
B48     -0.32173   0.49688   0.21638
B49      0.49867   0.22122  -0.31696
B50      0.49689   0.22194   0.31852
B51      0.49851  -0.21504  -0.31994
B52      0.50107  -0.23153   0.32747
B53      0.21328   0.31311   0.50070
B54      0.21669  -0.31285   0.50266
B55     -0.20963   0.31769   0.49939
B56     -0.22128  -0.31730   0.50726
O1      0.32320   0.32741   0.23815
O2      0.23071   0.32257   0.31961
O3      0.32463   0.24275   0.32859
O4      0.67497   0.66994   0.24069
O5      0.76346   0.67347   0.32770
O6      0.67456   0.75877   0.32704
O7      0.67092   0.32139   0.75851
O8      0.75910   0.32007   0.67251
O9      0.67586   0.22894   0.67685
O10      0.32432   0.68141   0.76519
O11      0.23649   0.68248   0.67843
O12      0.32367   0.77058   0.68029
O13      0.32078   0.32780   0.76118
O14      0.31922   0.23747   0.67712
O15      0.23182   0.32481   0.67565
O16      0.68106   0.67765   0.76719
O17      0.67742   0.76219   0.67769
O18      0.77077   0.68093   0.68454
O19      0.32579   0.68175   0.23622
O20      0.32180   0.76759   0.32557
O21      0.23717   0.67873   0.32145
O22      0.67705   0.32293   0.23648
O23      0.68073   0.23141   0.31873
O24      0.76481   0.32104   0.32429
O25      0.43668   0.35059   0.19455
O26      0.35210   0.44134   0.19900
O27     -0.43771  -0.35533   0.19723
O28     -0.34891  -0.44106   0.19253
O29     -0.35845   0.43602  -0.20323
O30     -0.43961   0.34409  -0.19031
O31      0.43881  -0.34931  -0.19935
O32      0.34918  -0.43434  -0.19893
O33      0.20794   0.43725   0.35862
O34      0.19815   0.34157   0.43664
O35      0.20468  -0.43431  -0.34845
O36      0.20170  -0.34755  -0.43632
O37     -0.20674  -0.35006   0.44510
O38     -0.21585  -0.44243   0.36255
O39     -0.20758   0.43780  -0.34921
O40     -0.19815   0.35265  -0.43894
O41      0.34597   0.19762   0.44161
O42      0.43925   0.20906   0.35937
O43     -0.44089   0.20697  -0.35294
O44     -0.35391   0.21227  -0.44118
O45      0.43787  -0.19556  -0.35311
O46      0.34478  -0.19144  -0.43482
O47     -0.34343  -0.19692   0.44124
O48     -0.43966  -0.21941   0.36613
O49      0.43659   0.34843  -0.19940
O50      0.35462   0.44111  -0.20188
O51     -0.43691  -0.34666  -0.20511
O52     -0.35439  -0.43867  -0.20488
O53      0.43792  -0.35838   0.20302
O54      0.34080  -0.43481   0.19671
O55     -0.35771   0.43607   0.20297
O56     -0.43981   0.34315   0.20053
O57      0.43582   0.20537  -0.34770
O58      0.34813   0.19642  -0.43556
O59     -0.35228   0.21255   0.43547
O60     -0.43767   0.21008   0.34555
O61     -0.43792  -0.20113  -0.35024
O62     -0.34762  -0.19419  -0.43523
O63      0.35230  -0.20676   0.44273
O64      0.43887  -0.20651   0.35323
O65      0.20828   0.44163  -0.35603
O66      0.19858   0.35097  -0.44008
O67      0.20879  -0.34598   0.43949
O68      0.21379  -0.43804   0.35678
O69     -0.20116   0.43619   0.34883
O70     -0.19258   0.34959   0.43727
O71     -0.20466  -0.43833  -0.34109
O72     -0.21097  -0.35334  -0.43152
O73      0.49007   0.25873   0.25731
O74      0.50157  -0.27968   0.27435
O75      0.50044   0.25920  -0.25610
O76      0.49562  -0.26147  -0.26532
O77      0.26289   0.49629   0.26412
O78      0.26489   0.50042  -0.26230
O79     -0.27436   0.49818   0.27028
O80     -0.26314   0.49512  -0.25460
O81      0.25826   0.25731   0.50500
O82     -0.25867   0.26511   0.49846
O83      0.25546  -0.25252   0.50524
O84     -0.25674  -0.25499   0.50774
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Coordination Sequence :
#
# PCOD1500199 B2O3            R =  0.0047  221
#   2
#   8 48
#    3   6   6   9  12   9   6   3   1   0
#    3   6   8   9  10   9   6   3   1   0
#
#_framework_density    8.01
#
