data_PCOD1502030
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502030 R =  0.0026
Probable space group: I M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a          5.9850
_cell_length_b          9.7757
_cell_length_c          9.8781
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           577.94
_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     -0.00528   0.37738   0.66294
B2     -0.00395   0.63016   0.65716
B3      0.00160   0.37751   0.36430
B4     -0.00204   0.63541   0.34975
B5      0.49293   0.87943   0.14310
B6      0.48977   0.13970   0.16202
B7      0.49729   0.86586   0.84290
B8      0.49746   0.11764   0.86164
B9     -0.21691   0.23540   0.01046
B10      0.20588  -0.22975  -0.00057
B11      0.19953   0.22778   0.00697
B12     -0.21175  -0.22877   0.00274
B13      0.29106   0.72692   0.50290
B14      0.69658   0.28736   0.51352
B15      0.70743   0.72903   0.50367
B16      0.28255   0.26552   0.50980
O1      0.03866   0.50499   0.71419
O2      0.16905   0.29408   0.62701
O3     -0.22049   0.34121   0.63146
O4      0.16897   0.71364   0.61943
O5     -0.21727   0.66095   0.61628
O6     -0.00537   0.50343   0.30355
O7      0.20359   0.31583   0.38914
O8     -0.19318   0.30992   0.39382
O9      0.19758   0.69727   0.37957
O10     -0.19838   0.70113   0.38020
O11      0.47152   1.00586   0.20170
O12      0.30760   0.80012   0.12030
O13      0.70228   0.82725   0.11898
O14      0.30166   0.21325   0.13082
O15      0.69562   0.19353   0.13196
O16      0.52319   0.99618   0.79358
O17      0.28846   0.82274   0.88081
O18      0.68166   0.79238   0.88173
O19      0.28873   0.16359   0.89609
O20      0.68133   0.19511   0.89279
O21     -0.00607   0.28972   0.00183
O22     -0.00337  -0.28698   0.00226
O23      0.49828   0.78676   0.50714
O24      0.49778   0.21765   0.51548
#
#_symmetry_space_group_name_H-M  I M M M
#_symmetry_Int_Tables_number   71
#
#   Starting Wyckoff positions:
#
#    1     8l     0.0000   0.3895   0.6714
#    2     8n    -0.2236   0.2534   0.0000
#
#   Coordination Sequence :
#
# PCOD1502030 B2O3            R =  0.0026   71
#   2
#   8  8
#    3   5   7   6   4   6   6   4   6   0
#    3   5   6   6   6   5   5   6   5   0
#
#_framework_density   27.68
#
