data_PCOD1501207
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501207 R =  0.0036
Probable space group: P 4/N M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         11.3182
_cell_length_b         11.3182
_cell_length_c          5.7000
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           730.19
_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      0.48006   0.47330   0.21100
B2      0.01486   0.01931   0.20421
B3      0.01227   0.48502   0.19966
B4      0.47774   0.01755   0.20449
B5      0.53119   0.96619   0.77737
B6      0.96952   0.52985   0.77462
B7      0.96966   0.96982   0.77551
B8      0.53122   0.52877   0.77994
B9      0.63607  -0.59863   0.47699
B10     -0.13928   1.08944   0.48087
B11      1.08666   0.64265   0.47181
B12     -0.58447  -0.14537   0.46316
B13     -0.59238   0.63214   0.47373
B14      1.09076  -0.13862   0.47434
B15     -0.14245  -0.58697   0.47454
B16      0.64079   1.08070   0.47490
O1      0.39484   0.53624   0.32860
O2      0.54230   0.38691   0.32699
O3      0.53284   0.52520   0.02080
O4      0.09838  -0.04959   0.31200
O5     -0.04433   0.10292   0.33369
O6      0.00737   0.02156  -0.03589
O7      0.09527   0.55295   0.31118
O8     -0.04902   0.40104   0.32293
O9     -0.00737   0.49895  -0.03607
O10      0.39536  -0.05198   0.31467
O11      0.54440   0.09576   0.33197
O12      0.49818   0.00390  -0.03108
O13      0.62977   1.01474   0.67559
O14      0.47417   0.87385   0.67006
O15      1.02132   0.62639   0.67174
O16      0.87190   0.47914   0.67390
O17      0.87124   1.01972   0.67658
O18      1.02166   0.87421   0.67013
O19      0.47139   0.62062   0.67701
O20      0.62400   0.47792   0.66216
O21      0.74852  -0.62768   0.40798
O22     -0.25007   1.11772   0.40108
O23      1.13367   0.75128   0.42061
O24     -0.61889  -0.25647   0.39584
#
#_symmetry_space_group_name_H-M  P 4/N M M
#_symmetry_Int_Tables_number  129
#
#   Starting Wyckoff positions:
#
#    1     8j     0.4616   0.4616   0.2156
#    2     8h     0.6297  -0.6297   0.5000
#
#   Coordination Sequence :
#
# PCOD1501207 B2O3            R =  0.0036  129
#   2
#   8  8
#    3   5   8  11  13  14  13  12  11   0
#    3   5   8  11  13  15  14  10  10   0
#
#_framework_density   21.91
#
