data_PCOD1501546
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501546 R =  0.0030
Probable space group: P 6/M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a          9.5993
_cell_length_b          9.5993
_cell_length_c          5.3261
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           425.04
_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      0.71215   0.79177   0.77267
B2      0.20675   0.91485   0.76209
B3      0.08531   0.29909   0.75520
B4      0.28630   0.20866   0.75614
B5      0.80033   0.08638   0.76035
B6      0.91870   0.70305   0.77188
B7      0.30169   0.22470   0.21977
B8      0.79445   0.08517   0.22820
B9      0.92279   0.72272   0.23379
B10      0.70394   0.79163   0.23360
B11      0.21590   0.93297   0.22555
B12      0.08451   0.29585   0.22516
O1      0.79779   0.72466   0.67702
O2      0.73461   0.93252   0.66979
O3      0.63653   0.74040   1.00027
O4      0.06978   0.78583   0.66794
O5      0.25925   1.06464   0.66116
O6      0.26236   0.90557   0.99576
O7      0.20925   0.28401   0.65704
O8     -0.06462   0.20872   0.65026
O9      0.09699   0.36116   0.99137
O10      0.36413   0.26485   0.98148
O11      0.75319   0.11000   0.99244
O12      0.90329   0.64333   1.01096
O13      0.21479   0.28974   0.31809
O14      0.28585   0.08592   0.32125
O15      0.93608   0.20192   0.33120
O16      0.72040  -0.06744   0.32590
O17      0.79625   0.73280   0.33238
O18      1.07459   0.81605   0.32941
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1    12l     0.6830   0.7679   0.7786
#
#   Coordination Sequence :
#
# PCOD1501546 B2O3            R =  0.0030  175
#   1
#  12
#    3   4   3   1   0   0   0   0   0   0
#
#_framework_density   28.23
#
