data_PCOD1500153
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500153 R =  0.0050
Probable space group: P -6 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   15
_cell_length_a         13.8050
_cell_length_b         13.8050
_cell_length_c         14.4822
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2390.23
_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      0.28464   0.47164   0.85015
B2      0.53988   0.81732   0.83043
B3      0.18327   0.72413   0.83935
B4      0.27296   0.45835   0.16827
B5      0.52897   0.80710   0.14982
B6      0.18230   0.73160   0.16795
B7      0.46682   0.27115   0.15490
B8      0.81764   0.53829   0.15463
B9      0.72652   0.18393   0.17479
B10      0.46773   0.27544   0.83268
B11      0.81494   0.54091   0.82993
B12      0.73290   0.19157   0.84349
B13      0.24537   0.34680   0.00669
B14     -0.34658  -0.10231  -0.00671
B15      0.10809  -0.23767   0.00105
B16      0.34889   0.23313  -0.00606
B17     -0.10617  -0.34553  -0.00736
B18     -0.23828   0.11202   0.00821
B19      0.60562   0.49373   0.78684
B20     -0.48371   0.11325   0.79680
B21     -0.10559  -0.60046   0.79532
B22      0.60948   0.49242  -0.80736
B23     -0.49153   0.11173  -0.78515
B24     -0.11040  -0.60587  -0.79261
B25      0.49383   0.60154  -0.80467
B26      0.11301  -0.48640  -0.79344
B27     -0.60568  -0.11381  -0.79080
B28      0.49810   0.61034   0.79005
B29      0.11930  -0.49037   0.79645
B30     -0.60895  -0.11097   0.79999
O1      0.38906   0.53537   0.81260
O2      0.19481   0.47453   0.81280
O3      0.27215   0.41820   0.93287
O4      0.53373   0.72260   0.79359
O5      0.46205   0.84665   0.80565
O6      0.60340   0.86285   0.90835
O7      0.15462   0.62181   0.80206
O8      0.27796   0.81724   0.80795
O9      0.14393   0.72901   0.92534
O10      0.24947   0.38837   0.09381
O11      0.38206   0.52247   0.19639
O12      0.19467   0.48530   0.19704
O13      0.52507   0.71194   0.18232
O14      0.58715   0.85564   0.07029
O15      0.46622   0.84711   0.19049
O16      0.14673   0.75353   0.08632
O17      0.13957   0.62300   0.19654
O18      0.28120   0.81329   0.20518
O19      0.40799   0.24550   0.07366
O20      0.53550   0.38076   0.17963
O21      0.47350   0.18781   0.20107
O22      0.72229   0.53041   0.19153
O23      0.85266   0.58743   0.06945
O24      0.85356   0.46795   0.18663
O25      0.73996   0.14300   0.09243
O26      0.62061   0.14719   0.20794
O27      0.81406   0.28136   0.20878
O28      0.52697   0.38390   0.80214
O29      0.48801   0.19551   0.79606
O30      0.40412   0.25055   0.91132
O31      0.71675   0.52492   0.79233
O32      0.85912   0.47635   0.80158
O33      0.85579   0.60582   0.90763
O34      0.62639   0.14301   0.80839
O35      0.81704   0.28802   0.80506
O36      0.74886   0.16126   0.93005
O37      0.26414   0.25827  -0.00191
O38     -0.25675   0.00475  -0.00061
O39      0.00063  -0.25530  -0.00205
O40      0.57382   0.57345   0.78749
O41     -0.56555   0.00269   0.80043
O42      0.00659  -0.56552   0.79754
O43      0.57180   0.56760  -0.80830
O44     -0.56663  -0.00079  -0.79128
O45      0.00232  -0.56852  -0.79110
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD1500153 B2O3            R =  0.0050  189
#   3
#  12  6 12
#    3   6  10  14  17  22  29  36  44  46
#    3   6  10  14  17  20  25  32  39  46
#    3   6  10  15  20  24  30  39  44  47
#
#_framework_density   12.55
#
