data_PCOD1501939
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501939 R =  0.0057
Probable space group: I M M 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a          9.9734
_cell_length_b         14.9796
_cell_length_c          5.6651
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           846.35
_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      0.37518   0.01136   0.30926
B2      0.61632   0.00888   0.29763
B3      0.86547   0.50570   0.82419
B4      0.10351   0.50245   0.73992
B5      0.21307   0.10825   0.10166
B6     -0.20753  -0.10126   0.15058
B7      0.21652  -0.09914   0.11029
B8     -0.22607   0.11123   0.11154
B9      0.70485   0.61187   0.61458
B10      0.28628   0.40428   0.64078
B11      0.70077   0.39992   0.62763
B12      0.28831   0.60219   0.61621
B13      0.13768   0.00011  -0.20425
B14     -0.10933   0.00300  -0.15209
B15      0.63792   0.50478   0.30423
B16      0.39371   0.50311   0.32410
B17      0.00321  -0.08701   0.33622
B18     -0.01024   0.09035   0.30143
B19      0.49413   0.41600   0.85512
B20      0.50002   0.58591   0.84517
O1      0.49754   0.00866   0.42182
O2      0.32861   0.09156   0.22613
O3      0.33408  -0.06585   0.20018
O4      0.66995  -0.07093   0.22561
O5      0.64695   0.08527   0.17572
O6      0.82126   0.58284   0.71857
O7      0.80278   0.42638   0.77422
O8      0.99762   0.50370   0.89408
O9      0.15149   0.42178   0.66192
O10      0.15614   0.57983   0.64967
O11      0.19939   0.07614  -0.12386
O12      0.10031   0.13548   0.22062
O13     -0.15945  -0.07569  -0.06610
O14     -0.11713  -0.13097   0.31545
O15      0.18258  -0.08040  -0.11911
O16      0.11901  -0.12815   0.26309
O17     -0.17587   0.08067  -0.09960
O18     -0.13450   0.12962   0.28664
O19      0.67723   0.58703   0.38616
O20      0.60163   0.63857   0.75903
O21      0.34947   0.42716   0.43435
O22      0.36107   0.39296   0.84201
O23      0.69806   0.43036   0.39918
O24      0.58473   0.36723   0.72454
O25      0.34764   0.58414   0.40241
O26      0.36925   0.61115   0.81068
O27      0.00706   0.00540  -0.28082
O28      0.51291   0.49823   0.20345
O29      0.00291   0.00339   0.37290
O30      0.52869   0.50107   0.92037
#
#_symmetry_space_group_name_H-M  I M M 2
#_symmetry_Int_Tables_number   44
#
#   Starting Wyckoff positions:
#
#    1     4c     0.3480   0.0000   0.2745
#    2     8e     0.2005   0.1330   0.1166
#    3     4c     0.1281   0.0000  -0.1624
#    4     4m     0.0000  -0.0805   0.3147
#
#   Coordination Sequence :
#
# PCOD1501939 B2O3            R =  0.0057   44
#   4
#   4  8  4  4
#    3   5   6   4   2   3   5   6   4   0
#    3   5   4   4   5   4   4   3   4   0
#    3   5   2   3   5   6   4   2   3   0
#    3   6   2   4   6   6   2   2   4   0
#
#_framework_density   23.63
