data_PCOD1501945
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501945 R =  0.0047
Probable space group: I M A 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a          7.1241
_cell_length_b         14.2879
_cell_length_c         11.3080
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1151.02
_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      0.25636   0.69981   0.04576
B2      0.74942   0.30731   0.02461
B3      0.75152   0.20361   0.53882
B4      0.26249   0.80585   0.54707
B5      0.26027   0.69565   0.26527
B6     -0.23283  -0.69785   0.24654
B7     -0.23859   1.20206   0.75896
B8      0.24258  -0.19264   0.76615
B9     -0.07414   0.64947   0.05921
B10      0.07308  -0.63312   0.03416
B11      0.41923  -0.64525   0.04595
B12      0.58707   0.64916   0.05981
B13      0.41781   1.15536   0.55340
B14      0.59815  -0.14803   0.56998
B15     -0.06248  -0.13711   0.55036
B16      0.07623   1.14498   0.54909
B17     -0.49988  -0.58974   0.25900
B18      0.52160   0.58080   0.26199
B19     -0.00309   0.58376   0.26535
B20      1.02731  -0.58281   0.24709
B21     -0.01565  -0.07723   0.75944
B22      1.02164   1.08974   0.76085
B23     -0.50629   1.08884   0.75590
B24      0.50919  -0.08121   0.77225
O1      0.25673   0.73877   0.15671
O2      0.08954   0.66815  -0.00012
O3      0.42364   0.66828   0.00041
O4      0.57952   0.33735  -0.01803
O5      0.75597   0.26610   0.13428
O6      0.91371   0.33939  -0.02420
O7      0.57899   0.17893   0.49430
O8      0.76081   0.24332   0.64915
O9      0.91205   0.16579   0.49138
O10      0.25222   0.76538   0.65704
O11      0.43247   0.83989   0.50978
O12      0.09875   0.83523   0.49440
O13      0.42499   0.65668   0.30460
O14      0.09526   0.65913   0.30786
O15     -0.39328  -0.66356   0.29805
O16     -0.06453  -0.66198   0.28471
O17     -0.40309   1.16260   0.79779
O18     -0.07126   1.16769   0.80119
O19      0.07475  -0.15505   0.80224
O20      0.40328  -0.15452   0.81301
O21     -0.07306   0.58803   0.15230
O22     -0.24388   0.67839   0.01472
O23      0.24638  -0.66292  -0.00288
O24      0.06078  -0.57275   0.12807
O25      0.42983  -0.59158   0.14620
O26      0.58593   0.58296   0.14769
O27      0.24512   1.17621   0.50608
O28      0.42635   1.09021   0.64237
O29      0.60224  -0.09021   0.66682
O30      0.76508  -0.17039   0.51613
O31     -0.05382  -0.07295   0.64045
O32      0.07459   1.08563   0.64421
O33     -0.49189  -0.50493   0.31641
O34      0.02238   0.49685   0.31506
O35      0.00042   0.00602   0.81956
O36     -0.51489   1.00667   0.81883
#
#_symmetry_space_group_name_H-M  I M A 2
#_symmetry_Int_Tables_number   46
#
#   Starting Wyckoff positions:
#
#    1     4b     0.2500   0.7050   0.0132
#    2     4b     0.2500   0.7305   0.2327
#    3     8c    -0.0884   0.6791   0.0890
#    4     8c    -0.4304  -0.5815   0.2712
#
#   Coordination Sequence :
#
# PCOD1501945 B2O3            R =  0.0047   46
#   4
#   4  4  8  8
#    3   4   6  10   8   8  10   6   8   0
#    3   4   6   8   6   6   8  10   6   0
#    3   5   7   8   9   8   7   9   8   0
#    3   5   7   6   7   7   9   7   8   0
#
#_framework_density   20.85
#
