data_PCOD1501687
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501687 R =  0.0030
Probable space group: P 6/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         14.1800
_cell_length_b         14.1800
_cell_length_c          6.0698
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1056.97
_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      0.80026   0.59824   0.18425
B2     -0.60209   0.19829   0.19249
B3      0.79783   0.19378   0.18393
B4      0.18814  -0.61695   0.19500
B5      0.60605   0.80000   0.18790
B6      0.18780   0.80904   0.19359
B7      0.59813   0.79834   0.77464
B8      0.20297  -0.60065   0.78597
B9      0.20020   0.79938   0.78543
B10     -0.60783   0.19707   0.78000
B11      0.80834   0.61585   0.78110
B12      0.80707   0.19376   0.77674
B13      0.65434  -0.00438   0.18902
B14     -0.00319   0.65705   0.19430
B15     -0.66682  -0.66674   0.20078
B16     -0.65952   0.00295   0.19692
B17     -0.00595  -0.66380   0.19208
B18      0.66073   0.65962   0.19291
B19      0.00487   0.66381  -0.21758
B20      0.65977  -0.00270  -0.21945
B21     -0.65836  -0.65679  -0.21116
B22      0.00372  -0.66294  -0.21773
B23     -0.66591  -0.00004  -0.21268
B24      0.65751   0.66210  -0.21811
O1      0.74216   0.64325   0.27007
O2      0.89591   0.62076   0.28577
O3      0.77977   0.55725  -0.02620
O4     -0.62765   0.10172   0.29387
O5     -0.63744   0.26250   0.28805
O6     -0.55929   0.21906  -0.01631
O7      0.73121   0.09353   0.27559
O8      0.77927   0.21902  -0.02407
O9      0.89656   0.26054   0.28150
O10      0.09051  -0.64130   0.28920
O11      0.24687  -0.66041   0.28535
O12      0.22137  -0.56235  -0.00131
O13      0.63974   0.73507   0.28805
O14      0.63656   0.89962   0.28005
O15      0.55725   0.77509  -0.01526
O16      0.08799   0.74182   0.28718
O17      0.21628   0.78013  -0.00015
O18      0.25418   0.91024   0.28169
O19      0.62742   0.72914   0.67840
O20      0.63484   0.89973   0.68575
O21      0.10317  -0.63438   0.69187
O22      0.27316  -0.62798   0.68743
O23      0.10365   0.72885   0.68405
O24      0.26298   0.90109   0.69564
O25     -0.65034   0.09450   0.69303
O26     -0.63863   0.26697   0.69395
O27      0.74237   0.65266   0.69867
O28      0.91177   0.65697   0.69929
O29      0.73846   0.09289   0.68929
O30      0.90971   0.25517   0.69122
O31      0.61547  -0.00397  -0.01784
O32      0.00280   0.62172  -0.01287
O33     -0.62432  -0.62120  -0.00060
O34     -0.62213   0.00117  -0.01069
O35     -0.00174  -0.62302  -0.01507
O36      0.61793   0.62194  -0.01261
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Starting Wyckoff positions:
#
#    1    12o     0.7826   0.5652   0.2083
#    2    12n     0.6526   0.0000   0.2330
#
#   Coordination Sequence :
#
# PCOD1501687 B2O3            R =  0.0030  191
#   1
#  24
#    3   4   4   4   4   3   1   0   0   0
#
#_framework_density   22.71
#
