data_PCOD1502072
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502072 R =  0.0056
Probable space group: I 4
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a          8.6328
_cell_length_b          8.6328
_cell_length_c         11.7522
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           875.83
_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      0.94168   0.30638   0.11857
B2      0.05359   0.67814   0.12438
B3      0.68767   0.93916   0.11897
B4      0.30159   0.05699   0.12377
B5      0.44470   0.78949   0.62390
B6      0.56460   0.19944   0.61759
B7      0.20064   0.44177   0.61773
B8      0.78795   0.56763   0.62353
B9      0.66437   0.36943   0.15969
B10     -0.67138  -0.38505   0.18230
B11     -0.38359   0.66422   0.16382
B12      0.36916  -0.66973   0.17211
B13      1.17245   0.87948   0.66846
B14     -0.16069   0.13962   0.65320
B15      0.13964   1.17003   0.66668
B16      0.87199  -0.15638   0.65283
B17      0.04111   0.19710   0.29500
B18     -0.04261  -0.20228   0.30328
B19     -0.19827   0.03583   0.29509
B20      0.19276  -0.03846   0.30359
B21      0.54629   0.69399   0.80431
B22      0.45506   0.29917   0.79331
B23      0.30618   0.54204   0.78895
B24      0.69850   0.45932   0.80467
B25      0.28731   0.46904   0.42022
B26     -0.30087  -0.47851   0.41793
B27     -0.48064   0.29624   0.41965
B28      0.47399  -0.30702   0.42169
B29      0.79727   0.97352   0.92410
B30      0.19894   0.02093   0.93136
B31      0.01559   0.79222   0.93136
B32      0.97933   0.20765   0.92350
O1      0.79273   0.27614   0.15319
O2      1.06032   0.26469   0.19000
O3      0.96680   0.32293   0.00379
O4     -0.05568   0.71122   0.20564
O5      0.01638   0.67647   0.01096
O6      0.20586   0.70615   0.15136
O7      0.71280   0.78976   0.15383
O8      0.68172   0.96743   0.00402
O9      0.72151   1.05541   0.19502
O10      0.26447  -0.05758   0.19982
O11      0.27107   0.20727   0.15506
O12      0.31659   0.02678   0.00978
O13      0.56317   0.76048   0.69869
O14      0.29477   0.77809   0.66161
O15      0.47154   0.79826   0.50916
O16      0.44675   0.21308   0.69518
O17      0.71303   0.23582   0.65044
O18      0.53309   0.18681   0.50365
O19      0.24204   0.56679   0.68334
O20      0.17570   0.45836   0.50302
O21      0.23547   0.29644   0.65788
O22      0.77733   0.45124   0.70305
O23      0.77258   0.71935   0.65630
O24      0.79559   0.53357   0.51007
O25      0.68555   0.52342   0.18367
O26      0.52450   0.30195   0.18370
O27     -0.69263  -0.53570   0.21559
O28     -0.53202  -0.31392   0.20186
O29      1.20157   1.03026   0.69849
O30      1.02507   0.82256   0.67994
O31     -0.17901  -0.01223   0.62125
O32     -0.01632   0.19528   0.67914
O33     -0.10594   0.15682   0.32931
O34      0.16095   0.11028   0.33830
O35     -0.16669  -0.11126   0.33323
O36      0.10090  -0.15773   0.34185
O37      0.39818   0.65457   0.83627
O38      0.66569   0.60488   0.84574
O39      0.33113   0.39115   0.82196
O40      0.59934   0.34077   0.83234
O41      0.37341   0.34261   0.38878
O42      0.34248   0.61342   0.39246
O43     -0.38401  -0.35205   0.38086
O44     -0.35265  -0.62197   0.38470
O45      0.87478   0.84193   0.89114
O46      0.85366   1.11734   0.89646
O47      0.12452   0.15335   0.89707
O48      0.14439  -0.12352   0.90326
#
#_symmetry_space_group_name_H-M  I 4
#_symmetry_Int_Tables_number   79
#
#   Starting Wyckoff positions:
#
#    1     8c     0.9513   0.3184   0.1147
#    2     8c     0.6535   0.3720   0.1567
#    3     8c     0.0433   0.1920   0.3003
#    4     8c     0.2840   0.4663   0.4282
#
#   Coordination Sequence :
#
# PCOD1502072 B2O3            R =  0.0056   79
#   3
#   8  8 16
#    3   6   7   8  15  18  17  20  25   0
#    3   5   9  14  15  13  13  18  27   0
#    3   5   7   9  13  19  23  24  23   0
#
#_framework_density   36.54
#
