data_PCOD1501724
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501724 R =  0.0040
Probable space group: P 63/M M C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a          9.4417
_cell_length_b          9.4417
_cell_length_c          8.3774
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           646.76
_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      0.33085   0.66675   0.06292
B2      0.67496   0.33965   0.54556
B3      0.66562   0.33796   0.95510
B4      0.33408   0.66092   0.45407
B5      0.19585   0.38209  -0.04429
B6     -0.38647  -0.19218  -0.05063
B7      0.18667  -0.19058  -0.04212
B8     -0.18796  -0.37439   0.45729
B9      0.38263   0.20315   0.44716
B10     -0.18245   0.18682   0.45020
B11      0.37081   0.18585   0.03944
B12     -0.18329  -0.36923   0.02744
B13     -0.18831   0.18933   0.06183
B14     -0.37672  -0.18875   0.54878
B15      0.18876   0.36820   0.54619
B16      0.19283  -0.19035   0.54785
B17      0.37033   0.00320   0.24529
B18      0.01954   0.36458   0.24434
B19     -0.37563  -0.37702   0.24787
B20     -0.35706   0.01676  -0.25301
B21     -0.00777  -0.36902  -0.24727
B22      0.37910   0.36354  -0.25135
B23     -0.00335   0.36457  -0.24906
B24      0.37843   0.01070  -0.24816
B25     -0.35906  -0.37444  -0.24718
B26     -0.00955  -0.37746   0.23559
B27     -0.36772  -0.01686   0.25401
B28      0.35316   0.37619   0.24399
O1      0.25294   0.49955   0.07263
O2      0.24116   0.74421   0.07247
O3      0.49812   0.75797   0.06780
O4      0.50775   0.26212   0.55593
O5      0.75361   0.25096   0.55548
O6      0.76364   0.50528   0.57091
O7      0.49908   0.25398   0.93417
O8      0.73356   0.27918   1.06233
O9      0.74939   0.50243   0.92152
O10      0.25141   0.49393   0.43783
O11      0.24971   0.74337   0.43713
O12      0.50114   0.74333   0.43692
O13      0.29899   0.33391  -0.10795
O14      0.04300   0.32650  -0.10769
O15     -0.32318  -0.03868  -0.11485
O16     -0.33544  -0.29685  -0.10295
O17      0.03332  -0.28470  -0.10565
O18      0.29344  -0.04162  -0.10736
O19     -0.30136  -0.33957   0.39456
O20     -0.04526  -0.32563   0.37482
O21      0.32622   0.05082   0.38250
O22      0.32540   0.30147   0.39057
O23     -0.02922   0.28302   0.38739
O24     -0.28083   0.03073   0.39441
O25      0.32254   0.03331   0.10053
O26      0.31736   0.28227   0.10904
O27     -0.28352  -0.32971   0.11114
O28     -0.03228  -0.32322   0.09134
O29     -0.02623   0.27306   0.10651
O30     -0.28151   0.02986   0.11306
O31     -0.32718  -0.03412   0.60377
O32     -0.31774  -0.28120   0.61659
O33      0.28903   0.31679   0.61036
O34      0.03748   0.31932   0.61037
O35      0.03960  -0.28392   0.61155
O36      0.29626  -0.03817   0.60936
O37      0.46927  -0.06407   0.25343
O38      0.06044   0.52576   0.23966
O39     -0.54287  -0.45781   0.23574
O40     -0.45404   0.08674  -0.24747
O41     -0.06859  -0.53448  -0.24891
O42      0.54612   0.45864  -0.25672
#
#_symmetry_space_group_name_H-M  P 63/M M C
#_symmetry_Int_Tables_number  194
#
#   Starting Wyckoff positions:
#
#    1     4f     0.3333   0.6667   0.0615
#    2    12k     0.1828   0.3656  -0.0400
#    3    12j     0.3615  -0.0248   0.2500
#
#   Coordination Sequence :
#
# PCOD1501724 B2O3            R =  0.0040  194
#   3
#   4 12 12
#    3   6   3   1   0   0   0   0   0   0
#    3   5   5   0   0   0   0   0   0   0
#    3   5   4   1   0   0   0   0   0   0
#
#_framework_density   43.29
#
