data_PCOD1502169
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502169 R =  0.0056
Probable space group: I 4 M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   24
_cell_length_a         15.3535
_cell_length_b         15.3535
_cell_length_c          7.1728
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1690.84
_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      0.10837  -0.00995   0.11454
B2      0.87776  -0.00183   0.08764
B3     -0.00105   0.11216   0.10342
B4     -0.01190   0.87755   0.06352
B5      0.61602   0.49900   0.60931
B6      0.38552   0.49832   0.61380
B7      0.50159   0.61489   0.61204
B8      0.49913   0.38128   0.60272
B9      0.26626  -0.01408   0.22196
B10     -0.27247  -0.00026   0.20718
B11     -0.00013   0.26238   0.23479
B12      0.00621  -0.25678   0.23814
B13      0.77189   0.49836   0.72092
B14      0.23207   0.50408   0.72475
B15      0.49986   0.77142   0.72468
B16      0.50299   0.23150   0.72662
B17     -0.25347   0.13188   0.41255
B18      0.25518  -0.14702   0.41355
B19     -0.12539  -0.23520   0.42861
B20      0.13292   0.23289   0.41687
B21     -0.24812  -0.13956   0.38366
B22      0.24544   0.11869   0.40946
B23     -0.13574   0.24402   0.42886
B24      0.14240  -0.26230   0.40087
B25      0.24901   0.64135   0.90374
B26      0.74521   0.36708   0.91698
B27      0.36818   0.25674   0.91014
B28      0.63251   0.74649   0.93452
B29      0.24846   0.36445   0.90954
B30      0.73171   0.62341   0.90801
B31      0.37617   0.73928   0.90633
B32      0.63547   0.24916   0.93310
B33     -0.20127  -0.08388   0.69560
B34      0.20398   0.07896   0.74497
B35      0.06904  -0.18664   0.67844
B36     -0.08760   0.18300   0.72730
B37     -0.21204   0.07844   0.72166
B38      0.18972  -0.07972   0.70501
B39      0.07825   0.17424   0.72673
B40     -0.09366  -0.19836   0.74095
B41      0.30462   0.41848   1.20922
B42      0.67962   0.57467   1.21656
B43      0.57523   0.30619   1.22757
B44      0.42635   0.68698   1.22784
B45      0.30298   0.58780   1.21316
B46      0.68699   0.41799   1.22631
B47      0.58648   0.70477   1.26169
B48      0.41330   0.30113   1.23434
O1      0.07718   0.07291   0.14198
O2      0.19709  -0.01942   0.10195
O3      0.05764  -0.06973   0.02274
O4      0.92464   0.06803   0.15167
O5      0.78912   0.00775   0.06921
O6      0.91008  -0.08459   0.10939
O7     -0.00394   0.20145   0.09506
O8     -0.00019   0.78905   0.07376
O9      0.57316   0.57141   0.54503
O10      0.57036   0.42687   0.66524
O11      0.70498   0.49589   0.59350
O12      0.43208   0.56841   0.67847
O13      0.41803   0.41562   0.63495
O14      0.29692   0.50623   0.59300
O15      0.49723   0.70387   0.59897
O16      0.50707   0.29233   0.58669
O17      0.29830  -0.08924   0.30027
O18      0.29187   0.06392   0.29617
O19     -0.29678   0.07315   0.30252
O20     -0.29188  -0.08201   0.27204
O21      0.07905   0.28387   0.30983
O22     -0.07510   0.28759   0.32364
O23     -0.03918  -0.22200   0.38556
O24      0.08383  -0.29753   0.27733
O25      0.79371   0.42107   0.80506
O26      0.79013   0.57729   0.80201
O27      0.20421   0.58156   0.79903
O28      0.20747   0.42670   0.80399
O29      0.57711   0.78854   0.81383
O30      0.42266   0.79875   0.80265
O31      0.42347   0.20907   0.79989
O32      0.57707   0.20718   0.81976
O33     -0.18880   0.18418   0.34299
O34     -0.26328   0.12634   0.60270
O35      0.21229  -0.21616   0.33409
O36      0.24566  -0.12899   0.59951
O37     -0.18677  -0.19654   0.31595
O38     -0.14098  -0.24737   0.61577
O39      0.19437   0.18215   0.33106
O40      0.11852   0.23030   0.60517
O41     -0.25130  -0.13130   0.57416
O42      0.24972   0.11498   0.60021
O43     -0.12781   0.24491   0.61951
O44      0.11672  -0.24708   0.58163
O45      0.30693   0.69795   0.82280
O46      0.24920   0.63247   1.09399
O47      0.70164   0.29534   0.85097
O48      0.74542   0.38045   1.10591
O49      0.30888   0.31099   0.82723
O50      0.37433   0.25079   1.10033
O51      0.70640   0.70698   0.86670
O52      0.61964   0.75622   1.12272
O53      0.24782   0.37152   1.10076
O54      0.67774   0.57736   1.02516
O55      0.42360   0.69439   1.03735
O56      0.62329   0.24885   1.12239
O57     -0.23416  -0.00637   0.76016
O58     -0.12549  -0.11565   0.77090
O59      0.21977  -0.00617   0.79197
O60      0.13129   0.11703   0.82069
O61      0.10742  -0.11089   0.73814
O62     -0.00624  -0.21374   0.76356
O63     -0.12806   0.10455   0.75558
O64     -0.00380   0.19398   0.78878
O65      0.28531   0.50268   1.25614
O66      0.37424   0.37716   1.29013
O67      0.70609   0.49844   1.29901
O68      0.63415   0.63429   1.32009
O69      0.60154   0.39155   1.22914
O70      0.49557   0.28221   1.29641
O71      0.36757   0.63101   1.30836
O72      0.50134   0.71140   1.31809
#
#_symmetry_space_group_name_H-M  I 4 M M
#_symmetry_Int_Tables_number  107
#
#   Starting Wyckoff positions:
#
#    1     8d     0.1246   0.0000   0.1229
#    2     8d     0.2648   0.0000   0.2680
#    3    16e    -0.2389   0.1244   0.4177
#    4    16e    -0.2031  -0.0803   0.7155
#
#   Coordination Sequence :
#
# PCOD1502169 B2O3            R =  0.0056  107
#   4
#   8  8 16 16
#    3   5   7   6   2   0   0   0   0   0
#    3   6   5   5   4   0   0   0   0   0
#    3   5   6   5   3   1   0   0   0   0
#    3   5   6   6   3   0   0   0   0   0
#
#_framework_density   28.39
#
