data_PCOD1501317
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501317 R =  0.0047
Probable space group: P 31
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         11.7265
_cell_length_b         11.7265
_cell_length_c          4.7320
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           563.52
_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      0.99881   0.65752   0.65861
B2      0.33896   0.36614   0.95581
B3      0.65534  -0.02904   0.29977
B4      0.99475   0.72137   1.15357
B5     -0.70968   0.30316   1.46231
B6     -0.27635  -1.00283   0.80884
B7      0.76540   0.54653   1.12797
B8     -0.52708   0.25006   1.41079
B9     -0.25314  -0.77788   0.78103
B10     -0.41884  -0.86262   1.15191
B11      0.82799   0.43158   1.49680
B12     -0.43202   0.40520   0.80601
O1      1.05474   0.72987   0.89875
O2      1.05019   0.70817   0.39799
O3      0.89172   0.53346   0.68387
O4      0.27702   0.35240   1.20971
O5      0.45071   0.35627   0.94655
O6      0.26958   0.35050   0.71117
O7      0.69084  -0.06245   0.54941
O8      0.67435  -0.07701   0.04964
O9      0.64347   0.08146   0.29197
O10      0.86160   0.67649   1.15425
O11     -0.65185   0.22653   1.46778
O12     -0.21401  -0.86838   0.83176
O13      0.79012   0.45261   1.23664
O14      0.67803   0.51361   0.90865
O15     -0.51477   0.15070   1.28799
O16     -0.42363   0.34543   1.56354
O17     -0.36447  -0.79212   0.90907
O18     -0.19594  -0.69237   0.56005
#
#_symmetry_space_group_name_H-M  P 31
#_symmetry_Int_Tables_number  144
#
#   Starting Wyckoff positions:
#
#    1     3a     0.9854   0.6862   0.6426
#    2     3a     1.0095   0.7035   1.1269
#    3     3a     0.7373   0.5281   1.1573
#    4     3a    -0.4366  -0.8856   1.1402
#
#   Coordination Sequence :
#
# PCOD1501317 B2O3            R =  0.0047  144
#   2
#   6  6
#    3   5   8  13  14  12  12   0   0   0
#    3   5   8  13  13  10  11   0   0   0
#
#_framework_density   21.29
#
