data_PCOD1501443
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501443 R =  0.0054
Probable space group: P -3 1 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a          9.5965
_cell_length_b          9.5965
_cell_length_c         17.1407
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1367.04
_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     -0.00790  -0.00016   0.67904
B2     -0.01320  -0.00256   0.33914
B3     -0.24574   0.00615   0.72675
B4      0.00271  -0.25209   0.71859
B5      0.24714   0.23721   0.72656
B6     -0.00619   0.25035  -0.71732
B7      0.22883  -0.00803  -0.70540
B8     -0.24610  -0.23837  -0.71160
B9     -0.14284   0.28944   0.70722
B10     -0.28142  -0.45354   0.69896
B11      0.43939   0.13529   0.70371
B12     -0.29940   0.17212  -0.69279
B13      0.42385   0.27905  -0.70865
B14     -0.14597  -0.43156  -0.70955
B15      0.16007  -0.29503  -0.69483
B16      0.27986   0.44194  -0.70268
B17     -0.41817  -0.12887  -0.70653
B18      0.29869  -0.15912   0.70624
B19     -0.41160  -0.27752   0.71237
B20      0.16219   0.43333   0.71397
B21      0.27222  -0.15164   0.56302
B22      0.16686   0.42945   0.56754
B23     -0.41913  -0.27681   0.56567
B24      0.13101  -0.32439  -0.55690
B25     -0.41602  -0.13422  -0.56004
B26      0.30457   0.44374  -0.55957
B27     -0.31454   0.16449  -0.55336
B28     -0.16193  -0.44281  -0.56929
B29      0.45626   0.29158  -0.56738
B30     -0.13159   0.28998   0.56183
B31      0.44637   0.15052   0.55943
B32     -0.30079  -0.46017   0.55672
O1     -0.14718   0.00453   0.66895
O2     -0.00885  -0.14276   0.67167
O3      0.13580   0.14121   0.67200
O4     -0.01705   0.10253   0.28601
O5      0.12904  -0.00204   0.35022
O6     -0.15278  -0.14706   0.34953
O7     -0.25598   0.14261   0.73692
O8     -0.35880  -0.14039   0.75627
O9     -0.12992  -0.40201   0.72807
O10      0.15028  -0.22768   0.74128
O11      0.37294   0.21226   0.74318
O12      0.25833   0.38072   0.74673
O13     -0.14259   0.26250  -0.71695
O14      0.13635   0.37935  -0.74189
O15      0.33248   0.13170  -0.74363
O16      0.25998  -0.13291  -0.70634
O17     -0.23024  -0.36329  -0.73989
O18     -0.33996  -0.18955  -0.74992
O19      0.00696   0.36916   0.74067
O20     -0.16403   0.33125   0.63343
O21     -0.37050  -0.39153   0.73023
O22     -0.32216  -0.53148   0.62838
O23      0.41553  -0.00948   0.73117
O24      0.51136   0.19403   0.63277
O25     -0.39350   0.02137  -0.72398
O26     -0.34670   0.20979  -0.62428
O27      0.39143   0.40004  -0.72450
O28      0.50678   0.28736  -0.64180
O29      0.01238  -0.36827  -0.73076
O30     -0.19777  -0.51658  -0.64092
O31      0.17566  -0.36144  -0.62654
O32      0.29163   0.50556  -0.62954
O33     -0.47148  -0.19189  -0.63348
O34      0.31158  -0.19975   0.63100
O35     -0.47505  -0.28266   0.63983
O36      0.19759   0.49822   0.64028
O37      0.30798   0.00441   0.55241
O38      0.24897  -0.24415   0.49798
O39      0.01656   0.30415   0.55028
O40      0.27783   0.50064   0.50895
O41     -0.30451  -0.31930   0.55163
O42     -0.47882  -0.23093   0.50424
O43     -0.00932  -0.31908  -0.55423
O44     -0.30630   0.02587  -0.55029
O45      0.32608   0.31294  -0.55802
O46     -0.22252   0.28426  -0.50121
O47     -0.26327  -0.51948  -0.50769
O48      0.51356   0.24739  -0.50432
#
#_symmetry_space_group_name_H-M  P -3 1 M
#_symmetry_Int_Tables_number  162
#
#   Starting Wyckoff positions:
#
#    1     2e     0.0000   0.0000   0.6798
#    2     6k    -0.2706   0.0000   0.7074
#    3    12l    -0.1420   0.2791   0.7038
#    4    12l     0.2722  -0.1567   0.5723
#
#   Coordination Sequence :
#
# PCOD1501443 B2O3            R =  0.0054  162
#   3
#   8 12 12
#    3   6   6   6   6   3   1   0   0   0
#    3   5   7   7   5   3   1   0   0   0
#    3   5   8   8   5   2   0   0   0   0
#
#_framework_density   23.41
#
