data_PCOD1501706
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501706 R =  0.0050
Probable space group: P 63/M C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         12.4768
_cell_length_b         12.4768
_cell_length_c         12.6001
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1698.68
_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      0.24798   0.46076   0.00748
B2      0.53308   0.78381  -0.00438
B3      0.23291   0.76717  -0.00616
B4      0.77485   0.54279   0.48552
B5      0.46478   0.23743   0.50752
B6      0.76692   0.23434   0.49963
B7      0.77524   0.54327  -0.00628
B8      0.46623   0.26199   0.02061
B9      0.75960   0.24032   0.01090
B10      0.23245   0.46688   0.50311
B11      0.53961   0.75665   0.50558
B12      0.23888   0.77249   0.50072
B13      0.12036   0.23108  -0.00855
B14     -0.23171  -0.11115   0.00582
B15      0.12893  -0.10390   0.01484
B16     -0.11133  -0.22767   0.49457
B17      0.23398   0.12017   0.50988
B18     -0.11796   0.11494   0.49790
B19     -0.10494  -0.21847   0.00939
B20      0.23807   0.12508   0.01772
B21     -0.11498   0.12759   0.00617
B22      0.11924   0.23516   0.49468
B23     -0.22988  -0.11865   0.49806
B24      0.11296  -0.12000   0.51673
B25      0.50667   0.62382   0.34719
B26     -0.62712  -0.11345   0.35185
B27      0.11123  -0.52930   0.34615
B28     -0.52645  -0.64559   0.84552
B29      0.64129   0.12652   0.85136
B30     -0.11847   0.50836   0.84422
B31      0.64741   0.53133   0.14901
B32     -0.12811  -0.62719   0.15841
B33     -0.51724   0.11482   0.15163
B34     -0.61401  -0.49113  -0.35746
B35      0.12171   0.62675  -0.35268
B36      0.53279  -0.11210  -0.34935
B37     -0.49641  -0.61029  -0.35365
B38      0.63858   0.11741  -0.35146
B39     -0.10650   0.52129  -0.35477
B40      0.52722   0.64874   0.14701
B41     -0.64032  -0.11991   0.15132
B42      0.10497  -0.54343   0.14757
B43     -0.64846  -0.53253   0.83936
B44      0.11802   0.64658   0.83998
B45      0.50869  -0.10392   0.85373
B46      0.62902   0.50264   0.34399
B47     -0.11921  -0.62454   0.35211
B48     -0.52488   0.11673   0.34678
O1      0.21899   0.34062   0.02494
O2      0.19677   0.51106   0.07272
O3      0.31544   0.51880  -0.08169
O4      0.48310   0.68297   0.06157
O5      0.65266   0.83128  -0.03924
O6      0.45832   0.81122  -0.06514
O7      0.14157   0.79308   0.01960
O8      0.21050   0.68305  -0.08553
O9      0.32775   0.80216   0.06541
O10      0.66969   0.46425   0.42954
O11      0.84857   0.66012   0.44629
O12      0.82140   0.49310   0.55615
O13      0.35029   0.15481   0.54683
O14      0.51450   0.20239   0.42699
O15      0.54020   0.34155   0.56543
O16      0.85537   0.20494   0.52730
O17      0.66427   0.19441   0.56275
O18      0.79905   0.33485   0.43545
O19      0.67439   0.48614   0.05965
O20      0.86828   0.66096   0.01613
O21      0.80028   0.47071  -0.07186
O22      0.34630   0.23126   0.04104
O23      0.51811   0.20312   0.07391
O24      0.52451   0.32854  -0.06885
O25      0.79695   0.15694   0.03502
O26      0.67404   0.21143  -0.06819
O27      0.78040   0.33114   0.08310
O28      0.15118   0.34894   0.53595
O29      0.20420   0.51917   0.42001
O30      0.33859   0.54172   0.55862
O31      0.47048   0.66584   0.43312
O32      0.65797   0.78465   0.52957
O33      0.48419   0.80479   0.56872
O34      0.15593   0.80853   0.47119
O35      0.20042   0.66891   0.56229
O36      0.34246   0.81032   0.43891
O37      0.13629   0.13035  -0.01665
O38      0.00503   0.21910  -0.00986
O39     -0.18951  -0.18645   0.04383
O40     -0.14851   0.00863  -0.02148
O41      0.01334  -0.12363  -0.00925
O42      0.22569   0.01140   0.03815
O43     -0.14544  -0.14651   0.45472
O44     -0.00614  -0.18079   0.55581
O45      0.21149   0.20971   0.47062
O46      0.15801  -0.00107   0.48066
O47      0.00114   0.13762   0.50719
O48     -0.21427  -0.00299   0.48210
O49      0.48746   0.65476   0.24727
O50      0.59421   0.58959   0.36224
O51     -0.64172  -0.16260   0.25194
O52     -0.62062  -0.00102   0.36358
O53      0.13177  -0.56403   0.24837
O54      0.00134  -0.53363   0.36772
O55     -0.62277  -0.62451   0.86360
O56     -0.46856  -0.62306   0.74922
O57      0.61238   0.00773   0.87443
O58      0.66559   0.16769   0.74855
O59      0.00405   0.54562   0.85998
O60     -0.16119   0.50410   0.74314
O61      0.62374   0.62672   0.13636
O62      0.67901   0.50513   0.24614
O63     -0.00730  -0.55159   0.12884
O64     -0.15391  -0.68340   0.25597
O65     -0.61700  -0.00127   0.13652
O66     -0.46523   0.14746   0.25076
O67     -0.52078  -0.51669  -0.37530
O68     -0.67830  -0.52336  -0.26362
O69      0.00541   0.52581  -0.36293
O70      0.14964   0.69447  -0.26066
O71      0.62981   0.00458  -0.36810
O72      0.48439  -0.14545  -0.24926
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Starting Wyckoff positions:
#
#    1    12i     0.2291   0.4583   0.0000
#    2    12i     0.1213   0.2425   0.0000
#    3    24l     0.5262   0.6553   0.3471
#
#   Coordination Sequence :
#
# PCOD1501706 B2O3            R =  0.0050  193
#   3
#  12 12 24
#    3   6   8  11  17  20  18  16  18   0
#    3   6   9  11  14  16  16  16  16   0
#    3   5   8  12  16  19  20  20  19   0
#
#_framework_density   28.26
#
