data_PCOD1501656
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501656 R =  0.0049
Probable space group: P -6 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   15
_cell_length_a         16.0810
_cell_length_b         16.0810
_cell_length_c          6.4617
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1447.11
_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      0.37173   0.32050   0.21441
B2      0.69070   0.05455   0.19927
B3      0.94075   0.61352   0.17731
B4      0.37797   0.32681   0.82057
B5      0.68669   0.05762   0.81250
B6      0.94472   0.63532   0.79654
B7      0.68261   0.61949   0.18811
B8      0.96048   0.33411   0.20182
B9      0.37463   0.05905   0.18520
B10      0.66864   0.62078   0.80391
B11      0.95035   0.31872   0.79977
B12      0.38289   0.06369   0.79475
B13      0.48277   0.35631   0.51568
B14     -0.35024   0.12461   0.49905
B15     -0.12932  -0.47551   0.50364
B16     -0.35796  -0.48483   0.49053
B17     -0.11221   0.37353   0.51425
B18      0.48899   0.12528   0.48737
B19      0.37625  -0.09223   0.17973
B20      0.11460   0.47756   0.17223
B21     -0.46785  -0.37475   0.20168
B22      0.38278  -0.08902  -0.20158
B23      0.09574   0.46854  -0.21891
B24     -0.47680  -0.36546  -0.17863
B25      0.10350  -0.37511   0.16514
B26     -0.47099  -0.09395   0.18683
B27      0.37640   0.47373   0.21167
B28      0.09284  -0.37864  -0.21235
B29     -0.46682  -0.09548  -0.19160
B30      0.37550   0.47889  -0.17702
O1      0.44274   0.31792   0.32690
O2      0.33930   0.38074   0.27846
O3      0.35479   0.28717   0.01451
O4      0.70364   0.12643   0.33277
O5      0.62323  -0.03843   0.24564
O6      0.72884   0.07923   0.00427
O7      0.92321   0.64673  -0.00384
O8      0.86713   0.55371   0.30587
O9      1.03441   0.64516   0.23051
O10      0.43471   0.30863   0.69165
O11      0.34676   0.38762   0.75460
O12      0.68408   0.12726   0.69491
O13      0.62861  -0.03721   0.76070
O14      0.87021   0.57976   0.66520
O15      1.03630   0.66014   0.73869
O16      0.71625   0.63788  -0.01138
O17      0.67718   0.54277   0.29340
O18      0.62614   0.65639   0.25224
O19      0.89348   0.33966   0.32317
O20      1.05628   0.38700   0.25101
O21      0.93609   0.29623   0.00638
O22      0.44149   0.12817   0.31347
O23      0.33823  -0.03568   0.23584
O24      0.36353   0.08418  -0.01144
O25      0.69067   0.57583   0.65138
O26      0.61551   0.66372   0.75905
O27      0.87827   0.32010   0.68778
O28      1.04218   0.37344   0.72620
O29      0.45593   0.13312   0.67814
O30      0.34793  -0.03035   0.73821
O31      0.57951   0.41978   0.52840
O32     -0.44582   0.09431   0.47187
O33     -0.08927  -0.53245   0.53525
O34      0.35410  -0.13393  -0.01284
O35      0.46092  -0.07548   0.26854
O36      0.14233   0.48770  -0.03160
O37      0.11094   0.55297   0.26296
O38     -0.48961  -0.34473   0.02094
O39     -0.53897  -0.45585   0.29627
O40      0.46758  -0.07581  -0.28257
O41      0.07088   0.53349  -0.29195
O42     -0.55089  -0.44347  -0.27509
O43      0.14265  -0.34814  -0.02895
O44     -0.48995  -0.13980  -0.00139
O45      0.35015   0.48968   0.01997
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1    12o     0.3653   0.3190   0.2094
#    2     6m     0.4861   0.3706   0.5000
#    3    12o     0.3774  -0.0927   0.1877
#
#   Coordination Sequence :
#
# PCOD1501656 B2O3            R =  0.0049  187
#   3
#  12  6 12
#    3   5   7   8   7   6   7   7   6   0
#    3   6   8   6   6   8   6   6   8   0
#    3   4   4   5   7   7   6   7   7   0
#
#_framework_density   20.73
#
