data_PCOD1501657
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501657 R =  0.0040
Probable space group: P -6 M 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    9
_cell_length_a         12.6265
_cell_length_b         12.6265
_cell_length_c          5.6321
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           777.61
_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      0.22781   0.27100   0.70536
B2      0.73596   0.97040   0.72009
B3      0.04394   0.76196   0.72622
B4      0.22819   0.25987   0.26732
B5      0.72862   0.95917   0.28537
B6      0.04059   0.75948   0.29223
B7      0.73166   0.77101   0.73370
B8      0.03309   0.27381   0.69562
B9      0.23519   0.96828   0.71823
B10      0.73070   0.76033   0.29872
B11      0.03611   0.26201   0.25606
B12      0.23224   0.96642   0.28447
B13      0.40929   0.01898  -0.00159
B14     -0.03126   0.38045  -0.01012
B15     -0.39773  -0.40810   0.00633
B16     -0.02276  -0.41691   0.01047
B17     -0.39352   0.01535  -0.00450
B18      0.40375   0.39055  -0.00868
O1      0.20619   0.21090   0.49202
O2      0.14272   0.29801   0.79392
O3      0.34662   0.33678   0.78198
O4      0.78767   1.00371   0.49827
O5      0.73761   0.87397   0.82920
O6      0.64766   0.99837   0.78160
O7      0.00014   0.77389   0.51027
O8      0.14589   0.86137   0.81837
O9      0.01430   0.64697   0.80137
O10      0.13226   0.25869   0.14988
O11      0.34588   0.34252   0.20327
O12      0.71622   0.85176   0.19975
O13      0.65193   0.99874   0.20431
O14      0.14214   0.85702   0.19506
O15      0.01004   0.64331   0.22377
O16      0.78565   0.77996   0.51729
O17      0.63691   0.65910   0.80081
O18      0.00089   0.21470   0.48057
O19     -0.02179   0.33801   0.77133
O20      0.21317   1.00359   0.50166
O21      0.35469   1.01259   0.78421
O22      0.66294   0.64318   0.21431
O23      0.01282   0.35294   0.18855
O24      0.35018   1.01357   0.20590
O25      0.53363   0.06725   0.00197
O26     -0.07746   0.45798   0.00682
O27     -0.47184  -0.53264  -0.00693
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Starting Wyckoff positions:
#
#    1    12o     0.2261   0.2393   0.7404
#    2     6l     0.4394   0.0949   0.0000
#
#   Coordination Sequence :
#
# PCOD1501657 B2O3            R =  0.0040  187
#   2
#  12  6
#    3   5   8  12  15  15  13  12  12   0
#    3   6   9  10  13  16  14  12  12   0
#
#_framework_density   23.15
#
