data_PCOD1500389
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500389 R =  0.0024
Probable space group: P 64
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    9
_cell_length_a         13.6211
_cell_length_b         13.6211
_cell_length_c          8.4544
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1358.44
_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      0.49576   0.49363   0.09005
B2      0.49799   0.00032   0.42109
B3     -0.00028   0.50148   0.75757
B4      0.53568   0.35751  -0.10130
B5     -0.35518   0.16759   0.22656
B6     -0.17023  -0.52492  -0.43836
B7     -0.52435  -0.35566  -0.09953
B8      0.34654  -0.16707   0.22765
B9      0.17151   0.52685  -0.43345
B10      0.49665   0.49779   0.41422
B11      0.50306  -0.00392   0.74410
B12      0.00257   0.50096   0.08140
B13      0.44938  -0.17415  -0.04578
B14      0.16335   0.62950   0.29464
B15     -0.62409  -0.45615  -0.37713
B16     -0.44123   0.17231  -0.06053
B17     -0.17098  -0.62536   0.28104
B18      0.62860   0.46268  -0.38104
O1      0.50932   0.41303   0.01150
O2      0.49355   0.49308   0.25219
O3      0.49323   0.57961   0.00871
O4      0.41236  -0.08506   0.33560
O5      0.50255  -0.00901   0.58204
O6      0.58138   0.09344   0.34411
O7      0.08984   0.50717   0.67700
O8      0.00239   0.50824   0.91959
O9     -0.09280   0.48916   0.67610
O10      0.57033   0.40536  -0.24832
O11      0.53369   0.25809  -0.06740
O12     -0.39889   0.15428   0.07674
O13     -0.25576   0.26411   0.26361
O14     -0.16526  -0.56751  -0.58338
O15     -0.26124  -0.51202  -0.40157
O16     -0.55942  -0.39719  -0.24936
O17     -0.52485  -0.25941  -0.05313
O18      0.39102  -0.16719   0.08199
O19      0.24825  -0.25984   0.27813
O20      0.16627   0.56712  -0.58004
O21      0.26695   0.52371  -0.38968
O22      0.57182   0.47765   0.49588
O23      0.42650   0.52543   0.49496
O24      0.47887  -0.09787   0.83235
O25      0.52708   0.09521   0.81842
O26      0.09686   0.57461   0.16610
O27     -0.09525   0.42833   0.16050
#
#_symmetry_space_group_name_H-M  P 64
#_symmetry_Int_Tables_number  172
#
#   Coordination Sequence :
#
# PCOD1500389 B2O3            R =  0.0024  172
#   2
#   6 12
#    3   6  11  18  25  34  49  66  83 110
#    3   6  11  17  25  35  47  64  85 109
#
#_framework_density   13.25
#
