data_PCOD1501401
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501401 R =  0.0012
Probable space group: P 3 C 1
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         10.4267
_cell_length_b         10.4267
_cell_length_c          4.7403
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           446.31
_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      0.87280   0.67854   0.15048
B2      0.32370   0.19739   0.14835
B3      0.80839   0.11718   0.14675
B4      0.31927   0.12303   0.65111
B5      0.80013   0.68963   0.65252
B6      0.87674   0.19395   0.64326
B7      1.01113   0.46943  -0.33101
B8     -0.47778   0.54671  -0.33277
B9     -0.53708  -1.01051  -0.33128
B10     -0.46832  -1.02430   0.16833
B11     -0.54659   0.47160   0.16350
B12      1.01438   0.54478   0.16985
O1      0.86577   0.74415   0.39606
O2      0.88883   0.55585   0.16118
O3      0.88011   0.74485  -0.10368
O4      0.25947   0.12747   0.39657
O5      0.44590   0.33665   0.15259
O6      0.25646   0.13533  -0.10359
O7      0.88829   0.13770   0.38911
O8      0.86989   0.12123  -0.11111
O9      0.66928   0.09999   0.16317
O10      0.44395   0.11049   0.66130
O11      0.66219   0.56564   0.66385
O12      0.88866   0.33085   0.65465
O13      1.07451   0.52847  -0.07525
O14      1.07642   0.54469  -0.57499
O15     -0.54507   0.54244  -0.08156
O16     -0.55133   0.53100  -0.58159
O17     -0.54526  -1.07848  -0.07872
O18     -0.53803  -1.07932  -0.57847
#
#_symmetry_space_group_name_H-M  P 3 C 1
#_symmetry_Int_Tables_number  158
#
#   Starting Wyckoff positions:
#
#    1     6d     0.8455   0.6792   0.1407
#    2     6d     1.0173   0.4978  -0.3262
#
#   Coordination Sequence :
#
# PCOD1501401 B2O3            R =  0.0012  158
#   1
#  12
#    3   6   9  12  15  14  12   0   0   0
#
