data_PCOD1500059
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500059 R =  0.0030
Probable space group: P 42/M C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         18.8331
_cell_length_b         18.8331
_cell_length_c          9.1987
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3262.66
_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      0.21241  -0.01439   0.27097
B2      0.79222  -0.00413   0.25350
B3     -0.00062   0.20831   0.74032
B4      0.00653   0.78749   0.74903
B5      0.78387  -0.00418   0.75693
B6      0.21504  -0.00584   0.75023
B7     -0.00146   0.78835   0.24711
B8      0.00774   0.21203   0.23949
B9      0.05194  -0.15008   0.00147
B10     -0.04837   0.15096  -0.00563
B11      0.14681   0.04180   0.50779
B12     -0.14951  -0.04987   0.50879
B13     -0.04312  -0.14936   0.50218
B14      0.04383   0.14393   0.49099
B15     -0.15141   0.04802   0.00153
B16      0.15418  -0.04690   0.00612
B17      0.35184   0.02331   0.25431
B18     -0.35251  -0.02028   0.25006
B19     -0.01322   0.35230  -0.24421
B20      0.00635  -0.35785  -0.26372
B21     -0.36102   0.00749  -0.24610
B22      0.35964   0.00298  -0.24670
B23     -0.00138  -0.35679   0.23349
B24      0.02129   0.35664   0.25634
B25      0.00250  -0.43206  -0.01512
B26     -0.01535   0.42532   0.00761
B27      0.43004   0.01318   0.50018
B28     -0.42748   0.01039   0.49656
B29     -0.01397  -0.42988   0.48926
B30      0.00564   0.42695   0.50873
B31     -0.43239  -0.01642   0.00374
B32      0.42298  -0.01376   0.01167
O1      0.17062   0.01132   0.38141
O2      0.18146  -0.02798   0.13878
O3      0.28422  -0.00192   0.27483
O4      0.82785  -0.02249   0.37828
O5      0.82767   0.01967   0.13241
O6      0.71999  -0.01323   0.24687
O7      0.01440   0.17199   0.61470
O8     -0.02164   0.17258   0.86279
O9     -0.00003   0.28112   0.73927
O10     -0.01337   0.82502   0.62794
O11      0.02705   0.82228   0.87319
O12      0.00527   0.71471   0.74739
O13      0.82029  -0.02736   0.63663
O14      0.82015   0.02262   0.87425
O15      0.71097  -0.00404   0.75719
O16      0.17586   0.02199   0.63820
O17      0.18282  -0.01963   0.88096
O18      0.28774  -0.00697   0.74065
O19      0.02636   0.82507   0.13146
O20     -0.02257   0.82374   0.36999
O21     -0.00575   0.71578   0.24149
O22     -0.02319   0.18073   0.12043
O23      0.02589   0.17146   0.35776
O24      0.01750   0.28420   0.24300
O25      0.09993  -0.09537  -0.00133
O26     -0.10040   0.10001  -0.00126
O27      0.09884   0.09652   0.50213
O28     -0.09650  -0.09992   0.50994
O29      0.39519   0.02966   0.37379
O30      0.38281   0.01595   0.12012
O31     -0.38854  -0.01037   0.37799
O32     -0.38923  -0.02706   0.12198
O33     -0.00247   0.38282  -0.11058
O34     -0.01673   0.39462  -0.36575
O35      0.01931  -0.39932  -0.14400
O36     -0.01982  -0.39000  -0.38632
O37     -0.40309  -0.01452  -0.13274
O38     -0.39299   0.02474  -0.37536
O39      0.39394  -0.02067  -0.12459
O40      0.39747   0.02238  -0.36778
O41     -0.01277  -0.38972   0.10242
O42     -0.00831  -0.39609   0.35796
O43     -0.00128   0.39866   0.14350
O44      0.02621   0.38657   0.39194
O45     -0.01611  -0.50244  -0.01232
O46      0.50092  -0.00328   0.49786
O47      0.00352  -0.50045   0.49849
O48     -0.50439  -0.01200   0.02315
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Coordination Sequence :
#
# PCOD1500059 B2O3            R =  0.0030  132
#   4
#   8  8  8  8
#    3   6  10  17  25  31  37  46  58  69
#    3   6  11  18  26  32  37  43  53  70
#    3   6   9  13  20  28  37  49  60  69
#    3   6   9  12  17  27  40  51  60  69
#
#_framework_density    9.81
#
