data_PCOD1501947
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501947 R =  0.0055
Probable space group: I M A 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a          8.2599
_cell_length_b          8.4088
_cell_length_c         14.3744
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           998.39
_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      0.60565   0.80340   0.10685
B2      0.40974   0.21807   0.09381
B3      0.11122   0.22072   0.08735
B4      0.90312   0.79566   0.09930
B5      0.10503   0.29072   0.60273
B6      0.90397   0.70968   0.60501
B7      0.60306   0.71122   0.60921
B8      0.40482   0.29642   0.60974
B9      0.40783   0.62105   0.03149
B10     -0.38983  -0.60789   0.02988
B11      0.90769  -0.59609   0.02850
B12      0.10055   0.63651   0.01736
B13      0.90942   1.10515   0.52405
B14      0.09880  -0.13089   0.51507
B15      0.40832  -0.12127   0.51985
B16     -0.39740   1.10658   0.53585
B17      0.39552   0.38986   0.23913
B18     -0.39022  -0.38102   0.23699
B19      0.90685  -0.39396   0.23680
B20      0.10309   0.37402   0.23838
B21      0.90603   0.90136   0.73731
B22      0.11563   0.11460   0.74024
B23      0.41510   0.11876   0.74243
B24     -0.38930   0.88424   0.74808
O1      0.75181   0.81214   0.06111
O2      0.46884   0.76617   0.05737
O3      0.61019   0.77018   0.20037
O4      0.26298   0.22134   0.04863
O5      0.41625   0.25433   0.18685
O6      0.54863   0.24202   0.04288
O7      0.09506   0.24259   0.18171
O8     -0.02127   0.25682   0.03336
O9      1.03793   0.78118   0.04400
O10      0.91687   0.74885   0.19057
O11      0.25730   0.32550   0.56932
O12      0.09326   0.25772   0.69617
O13     -0.01472   0.24680   0.54192
O14      0.75186   0.69566   0.56780
O15      0.92336   0.75462   0.69626
O16      1.03397   0.72856   0.54629
O17      0.59761   0.74056   0.70308
O18      0.46859   0.73912   0.55560
O19      0.41805   0.26830   0.70355
O20      0.53186   0.25071   0.55466
O21      0.24862   0.58734   0.04937
O22      0.51040   0.50850  -0.00444
O23     -0.24160  -0.56935   0.06683
O24      0.99184  -0.47519  -0.01357
O25      0.75947   1.07710   0.56165
O26      0.99354   0.98314   0.48344
O27      0.25502  -0.12579   0.48309
O28      0.51535  -0.00754   0.48984
O29      0.24774   0.40600   0.28206
O30      0.48047   0.52381   0.21535
O31     -0.24448  -0.44991   0.25919
O32      1.03993  -0.45141   0.28294
O33      0.76019   0.93290   0.77912
O34      1.00639   1.02412   0.71241
O35      0.26530   0.06552   0.77001
O36      0.53296   0.01120   0.71898
#
#_symmetry_space_group_name_H-M  I M A 2
#_symmetry_Int_Tables_number   46
#
#   Starting Wyckoff positions:
#
#    1     8c     0.5892   0.8138   0.1074
#    2     8c     0.3924   0.5831   0.0411
#    3     8c     0.3936   0.4042   0.2265
#
#   Coordination Sequence :
#
# PCOD1501947 B2O3            R =  0.0055   46
#   3
#   8  8  8
#    3   5   7   8   7   6   6   6   6   0
#    3   6   8   7   6   6   6   6   6   0
#    3   5   7   7   6   6   6   6   6   0
#
#_framework_density   24.04
#
