data_PCOD1501106
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501106 R =  0.0032
Probable space group: P -4 2 C
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         11.2149
_cell_length_b         11.2149
_cell_length_c          4.7492
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           597.33
_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      0.49665   0.61934   0.24446
B2      0.49442   0.39155   0.25190
B3      0.60542   0.49923   0.77035
B4      0.37643   0.49703   0.76492
B5      0.73585   0.32753  -0.09799
B6     -0.72290  -0.31096  -0.06679
B7      0.32441  -0.74208   0.11591
B8     -0.31659   0.72153   0.07555
B9     -0.72193   0.30674   0.60894
B10      0.71349  -0.32625   0.57851
B11     -0.31665  -0.70795   0.40826
B12      0.32201   0.73329   0.43529
O1      0.46434   0.50528   0.17385
O2      0.43183   0.67950   0.44449
O3      0.56712   0.68388   0.06450
O4      0.44038   0.29657   0.12170
O5      0.59165   0.37300   0.42145
O6      0.49114   0.46445   0.83116
O7      0.62609   0.58803   0.57835
O8      0.70013   0.44448   0.89971
O9      0.31054   0.42436   0.59208
O10      0.31678   0.57348   0.94060
O11      0.73315   0.26591   0.15142
O12      0.74501   0.26744  -0.34877
O13     -0.73267  -0.24849   0.18061
O14     -0.74192  -0.25543  -0.31994
O15      0.26478  -0.75772   0.36543
O16      0.26378  -0.74691  -0.13429
O17     -0.26001   0.73103   0.33103
O18     -0.25160   0.72253  -0.16955
#
#_symmetry_space_group_name_H-M  P -4 2 C
#_symmetry_Int_Tables_number  112
#
#   Starting Wyckoff positions:
#
#    1     4h     0.5000   0.6179   0.2500
#    2     8n     0.7031   0.3078  -0.0915
#
#   Coordination Sequence :
#
# PCOD1501106 B2O3            R =  0.0032  112
#   2
#   4  8
#    3   6  12  10  14  10  14   0   0   0
#    3   6  12  12  12  12  12   0   0   0
#
#_framework_density   20.09
#
