data_PCOD1500239
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500239 R =  0.0029
Probable space group: P 43 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         16.1092
_cell_length_b         16.1092
_cell_length_c          4.7286
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1227.09
_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      0.49860   0.04635   0.00982
B2      0.50394   0.96064   0.50963
B3      0.95528   0.50039   0.73888
B4      0.04077   0.50627   0.23904
B5      0.50167   0.21603  -0.00597
B6      0.49704  -0.20905   0.49260
B7     -0.21452   0.50338  -0.23455
B8      0.21086   0.50260   0.24135
B9      0.37758   0.31897  -0.14548
B10     -0.36916  -0.30302   0.37416
B11     -0.30988   0.37112  -0.34997
B12      0.30852  -0.36973   0.09305
B13     -0.36663   0.30813   0.14866
B14      0.36689  -0.30711   0.59374
B15      0.31314   0.37619   0.35420
B16     -0.30541  -0.35999  -0.12562
O1      0.49553   0.13136   0.01454
O2      0.50482   0.00261   0.25742
O3      0.49838   0.00473  -0.24300
O4      0.50289   0.87556   0.51528
O5      0.99718   0.49811   0.48657
O6      0.99892   0.50649   0.98665
O7      0.87022   0.50200   0.74151
O8      0.12585   0.50193   0.24139
O9      0.43984   0.26096  -0.13464
O10      0.56539   0.25697   0.12734
O11      0.43015  -0.25017   0.60486
O12      0.56151  -0.25357   0.37957
O13     -0.26093   0.44080  -0.35221
O14     -0.25337   0.57260  -0.12943
O15      0.25453   0.43806   0.35898
O16      0.25324   0.56559   0.10953
O17      0.34575   0.35100   0.10034
O18      0.34688   0.34632  -0.39957
O19     -0.34182  -0.33610   0.12359
O20     -0.33271  -0.32692   0.62351
O21     -0.32917   0.33504  -0.09529
O22     -0.34381   0.34100  -0.59545
O23      0.33803  -0.33413   0.33672
O24      0.33919  -0.34480  -0.16383
#
#_symmetry_space_group_name_H-M  P 43 2 2
#_symmetry_Int_Tables_number   95
#
#   Coordination Sequence :
#
# PCOD1500239 B2O3            R =  0.0029   95
#   3
#   4  4  8
#    3   6  12  18  26  40  50  61   0   0
#    3   6  12  20  30  36  52  67   0   0
#    3   6  12  18  26  38  46  60   0   0
#
#_framework_density   13.04
#
