data_PCOD1501659
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501659 R =  0.0056
Probable space group: P -6 C 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    4
_cell_length_a          6.5738
_cell_length_b          6.5738
_cell_length_c          8.1136
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           303.65
_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      0.66669   0.33899   0.26166
B2      0.66592   0.33903   0.74923
B3      0.50663   0.61314   0.23948
B4     -0.60673  -0.09452   0.28444
B5      0.10040  -0.50244   0.28380
B6     -0.60953  -0.50297  -0.22240
B7      0.09928   0.61087  -0.26597
B8      0.50852  -0.09531  -0.25006
O1      0.67706   0.55248   0.25447
O2      0.45283   0.13675   0.27167
O3      0.86957   0.32832   0.26446
O4      0.67717   0.13687   0.76263
O5      0.86838   0.55303   0.74351
O6      0.45215   0.32807   0.75573
O7      0.27412   0.44374   0.25429
O8      0.56172   0.84284   0.25963
O9     -0.83753  -0.26956   0.29073
O10     -0.43838  -0.26997  -0.22446
O11     -0.83923  -0.55831  -0.24096
O12      0.27598   0.84139  -0.26533
#
#_symmetry_space_group_name_H-M  P -6 C 2
#_symmetry_Int_Tables_number  188
#
#   Starting Wyckoff positions:
#
#    1     2f     0.6667   0.3333   0.2500
#    2     6k     0.5356   0.6036   0.2500
#
#   Coordination Sequence :
#
# PCOD1501659 B2O3            R =  0.0056  188
#   2
#   2  6
#    3   6   6  12  15  12  21  24  18   0
#    3   4   8  12  11  18  19  18  28   0
#
#_framework_density   26.35
#
