data_PCOD1501825
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501825 R =  0.0058
Probable space group: P M -3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   28
_cell_length_a         13.4348
_cell_length_b         13.4348
_cell_length_c         13.4348
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2424.89
_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      0.18329   0.18480   0.18459
B2      0.82833   0.80035   0.18545
B3      0.82340   0.18415   0.81257
B4      0.18561   0.82777   0.81724
B5      0.17695   0.17804   0.82145
B6      0.81844   0.84074   0.83298
B7      0.19296   0.81363   0.18670
B8      0.82106   0.18532   0.17935
B9      0.14693   0.15603   0.36449
B10     -0.14149  -0.14093   0.36097
B11     -0.13402   0.14200  -0.36288
B12      0.14701  -0.14670  -0.35772
B13      0.36182   0.15782   0.15171
B14      0.36411  -0.13315  -0.14198
B15     -0.34603  -0.15035   0.13897
B16     -0.36159   0.15767  -0.15693
B17      0.15343   0.36873   0.14937
B18     -0.14951   0.36322  -0.14779
B19      0.15460  -0.36158  -0.15400
B20     -0.12515  -0.37076   0.14322
B21      0.16734   0.16489  -0.36610
B22     -0.14734  -0.14244  -0.35399
B23      0.16609  -0.15137   0.36848
B24     -0.13736   0.15333   0.35228
B25      0.16108   0.36840  -0.16411
B26     -0.14056   0.36048   0.13671
B27     -0.17170  -0.35354  -0.15306
B28      0.15115  -0.36724   0.15960
B29      0.34691   0.12876  -0.14253
B30      0.37109  -0.15634   0.15718
B31     -0.37397   0.16482   0.16828
B32     -0.35223  -0.13582  -0.13682
B33      0.01111  -0.24428   0.39307
B34     -0.00284   0.26693   0.39370
B35      0.00459  -0.24901  -0.39035
B36      0.00866   0.25553  -0.38961
B37      0.38555   0.00116  -0.26521
B38      0.37583   0.00223   0.24294
B39     -0.39274   0.00084  -0.25257
B40     -0.38176   0.00384   0.24465
B41     -0.25121   0.38331   0.00056
B42      0.24724   0.38002  -0.00714
B43     -0.25494  -0.38785   0.00448
B44      0.24590  -0.38726   0.00393
B45     -0.25513   0.00204  -0.38218
B46      0.24627   0.00217  -0.39736
B47     -0.24889   0.00697   0.37938
B48      0.25070   0.00887   0.37599
B49      0.00120   0.39070   0.25096
B50      0.00167   0.38828  -0.25324
B51      0.00106  -0.39048   0.27120
B52     -0.00865  -0.36910  -0.24407
B53      0.38283  -0.24936   0.00446
B54      0.37359   0.24503  -0.00497
B55     -0.38549  -0.25514  -0.00981
B56     -0.37443   0.24703   0.00223
O1      0.13561   0.14157   0.26389
O2      0.26207   0.13910   0.13841
O3      0.14216   0.26754   0.14116
O4      0.86433   0.86127   0.25919
O5      0.72732   0.78861   0.17544
O6      0.88855   0.73058   0.14128
O7      0.87643   0.13813   0.73850
O8      0.73896   0.14088   0.85028
O9      0.86442   0.26271   0.86346
O10      0.13157   0.87126   0.74181
O11      0.26273   0.87976   0.86027
O12      0.19653   0.72613   0.81457
O13      0.14573   0.14211   0.73132
O14      0.14459   0.26915   0.85382
O15      0.24641   0.12593   0.87523
O16      0.86142   0.87332   0.74650
O17      0.83667   0.74625   0.86665
O18      0.74402   0.89597   0.87623
O19      0.15172   0.85960   0.26784
O20      0.14509   0.73368   0.14474
O21      0.27145   0.85727   0.13821
O22      0.87859   0.14157   0.25188
O23      0.86160   0.25953   0.12164
O24      0.72038   0.18978   0.19707
O25      0.07111   0.20017   0.41672
O26      0.21515   0.09746   0.41295
O27     -0.06778  -0.18444   0.41646
O28     -0.20325  -0.07784   0.41251
O29     -0.07172   0.19980  -0.41938
O30     -0.20674   0.08762  -0.40949
O31      0.10373  -0.22751  -0.40295
O32      0.17624  -0.06917  -0.41760
O33      0.41553   0.08815   0.20410
O34      0.41029   0.22079   0.08755
O35      0.41939  -0.07177  -0.20222
O36      0.40948  -0.20271  -0.08266
O37     -0.34448  -0.05256   0.16820
O38     -0.39959  -0.17868   0.05665
O39     -0.41855   0.08658  -0.20343
O40     -0.40748   0.22054  -0.09067
O41      0.21400   0.41667   0.08235
O42      0.07822   0.42299   0.19243
O43     -0.22017   0.41252  -0.09270
O44     -0.08278   0.41694  -0.20326
O45      0.20546  -0.41758  -0.08515
O46      0.08201  -0.40414  -0.21213
O47     -0.19176  -0.41501   0.07996
O48     -0.08211  -0.42187   0.22076
O49      0.10279   0.22607  -0.41637
O50      0.22716   0.10024  -0.41809
O51     -0.06555  -0.17653  -0.40481
O52     -0.21645  -0.08902  -0.40722
O53      0.10566  -0.21613   0.41953
O54      0.21664  -0.07795   0.41839
O55     -0.10039   0.23681   0.39819
O56     -0.20964   0.09874   0.39909
O57      0.21438   0.42142  -0.09459
O58      0.09324   0.41973  -0.22075
O59     -0.20030   0.42162   0.08088
O60     -0.09559   0.39954   0.21981
O61     -0.23259  -0.40971  -0.09276
O62     -0.09211  -0.40192  -0.19526
O63      0.20231  -0.42189   0.09006
O64      0.09305  -0.41054   0.23160
O65      0.38265   0.09812  -0.23337
O66      0.40549   0.18911  -0.08462
O67      0.41784  -0.08724   0.21638
O68      0.42375  -0.21406   0.09139
O69     -0.42580   0.09279   0.21919
O70     -0.41718   0.20605   0.08538
O71     -0.40864  -0.08998  -0.20863
O72     -0.37616  -0.23125  -0.10886
O73     -0.00647  -0.33882   0.35883
O74      0.02101   0.35257   0.34348
O75     -0.01983  -0.33375  -0.33914
O76     -0.00606   0.34668  -0.34633
O77      0.33189  -0.02431  -0.34837
O78      0.27984   0.00473   0.27807
O79     -0.35018   0.00700  -0.34511
O80     -0.34180  -0.00232   0.33833
O81     -0.27996   0.28527   0.00966
O82      0.27871   0.28286  -0.00951
O83     -0.34338  -0.34129   0.02552
O84      0.29203  -0.29616   0.00766
#
#_symmetry_space_group_name_H-M  P M -3 M
#_symmetry_Int_Tables_number  221
#
#   Starting Wyckoff positions:
#
#    1     8g     0.1705   0.1705   0.1705
#    2    24m     0.1483   0.1483   0.3649
#    3    24k     0.0000  -0.2290   0.3671
#
#   Coordination Sequence :
#
# PCOD1501825 B2O3            R =  0.0058  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   23.09
#
