data_PCOD1501250
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501250 R =  0.0044
Probable space group: P 42/M N M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a          8.8760
_cell_length_b          8.8760
_cell_length_c          9.9415
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           783.22
_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      0.00192  -0.00401   0.12690
B2      0.49999   0.49276   0.61999
B3      0.49763   0.49643   0.36264
B4      0.00018   0.00511   0.86263
B5      0.30272   0.30982   0.34179
B6     -0.30983  -0.30128   0.35108
B7      0.19201   0.80305   0.83979
B8      0.79490   0.19440   0.84220
B9      0.18740   0.78843   0.15225
B10      0.81061   0.19527   0.15262
B11      0.30425   0.29669  -0.34536
B12     -0.30635  -0.29798  -0.34154
B13     -0.10975   0.40021  -0.00569
B14      0.08418  -0.39467  -0.00429
B15      0.10640   0.41335   0.50308
B16      0.88755   0.59648   0.50474
B17      0.59486   0.90012   0.50977
B18      0.39161   0.10295   0.49952
B19      0.38653  -0.09962  -0.00575
B20     -0.39547   0.09363   0.00126
O1     -0.07399   0.10536   0.19712
O2      0.07509  -0.11654   0.19520
O3      0.01435   0.00539  -0.01032
O4      0.45282   0.52681   0.49218
O5      0.42643   0.38228   0.69096
O6      0.58674   0.59564   0.68813
O7      0.41149   0.40064   0.28595
O8      0.58765   0.59927   0.29826
O9     -0.11049   0.08353   0.79642
O10      0.09214  -0.09143   0.79280
O11      0.16858   0.37129   0.38263
O12      0.34104   0.16704   0.38210
O13     -0.16849  -0.35113   0.38474
O14     -0.35489  -0.16075   0.39118
O15      0.14021   0.66405   0.87835
O16      0.33585   0.84485   0.87340
O17      0.85320   0.33280   0.87483
O18      0.65172   0.15751   0.88297
O19      0.15061   0.64393   0.11540
O20      0.32212   0.84871   0.11096
O21      0.83998   0.34043   0.11331
O22      0.67432   0.13256   0.11936
O23      0.17188   0.36676  -0.37903
O24      0.32540   0.14937  -0.38270
O25     -0.16373  -0.34255  -0.37701
O26     -0.35157  -0.15337  -0.36989
O27     -0.05852   0.54609  -0.00471
O28     -0.04140   0.45914   0.50671
O29      0.53351   1.04175   0.50500
O30      0.52995  -0.04175  -0.00219
#
#_symmetry_space_group_name_H-M  P 42/M N M
#_symmetry_Int_Tables_number  136
#
#   Starting Wyckoff positions:
#
#    1     4e     0.0000   0.0000   0.1172
#    2     8j     0.2881   0.2881   0.3098
#    3     8i    -0.0829   0.3772   0.0000
#
#   Coordination Sequence :
#
# PCOD1501250 B2O3            R =  0.0044  136
#   3
#   4  8  8
#    3   6   4   8  12  12  16  16  16   0
#    3   5   7   8  10  14  16  16  18   0
#    3   5   6   7   9  12  17  19  18   0
#
#_framework_density   25.54
#
