data_PCOD1502159
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502159 R =  0.0053
Probable space group: P 42 M C
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a          9.3021
_cell_length_b          9.3021
_cell_length_c          8.4672
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           732.66
_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      0.32070  -0.00797   0.88275
B2      0.67827  -0.00805   0.87356
B3     -0.00435   0.33717   0.37758
B4      0.00289   0.67079   0.38425
B5      0.19569  -0.23060   0.87163
B6     -0.17923   0.21946   0.86068
B7      0.21907   0.19093   1.37314
B8     -0.21998  -0.18280   1.36040
B9      0.17744   0.19366   0.83648
B10     -0.17587  -0.23520   0.86450
B11      0.21952  -0.17701   1.36010
B12     -0.21773   0.18271   1.35030
B13     -0.14499   0.00262   0.55130
B14      0.12813   0.00845   0.55351
B15      0.00310  -0.14165   1.05169
B16     -0.00042   0.13124   1.04824
B17      0.67560  -0.00406   1.16592
B18     -0.67530   0.00577   1.18551
B19      0.01085   0.66576   1.67969
B20      0.00464  -0.66983   1.67245
O1      0.30922  -0.14590   0.82521
O2      0.28239   0.10229   0.78181
O3      0.27226   0.01258   1.03473
O4      0.61343  -0.00790   1.01918
O5      0.72309   0.11954   0.80896
O6      0.72659  -0.13546   0.81139
O7      0.12037   0.28544   0.31131
O8     -0.13408   0.29917   0.31238
O9      0.00049   0.39452   0.52668
O10      0.01349   0.60800   0.53051
O11     -0.12921   0.70598   0.32313
O12      0.12490   0.71918   0.31014
O13      0.13347  -0.20234   1.01525
O14      0.13510  -0.32403   0.76588
O15     -0.12374   0.20456   1.00977
O16     -0.12007   0.31595   0.75720
O17      0.31933   0.12746   1.27702
O18      0.19336   0.13740   1.52168
O19     -0.31418  -0.12902   1.25100
O20     -0.20973  -0.12399   1.50864
O21      0.12768   0.17952   0.98812
O22      0.13392   0.30818   0.74640
O23     -0.11783  -0.21802   1.01233
O24     -0.11735  -0.33175   0.76014
O25      0.32342  -0.12521   1.26040
O26      0.19625  -0.11497   1.50504
O27     -0.31103   0.12525   1.24228
O28     -0.20743   0.12789   1.50012
O29     -0.00881   0.00345   0.61270
O30     -0.00766  -0.00473   1.11014
#
#_symmetry_space_group_name_H-M  P 42 M C
#_symmetry_Int_Tables_number  105
#
#   Starting Wyckoff positions:
#
#    1     4d     0.3376   0.0000   0.8930
#    2     8f     0.1569  -0.2098   0.8500
#    3     4d    -0.1420   0.0000   0.5984
#    4     4d     0.6938   0.0000   1.1367
#
#   Coordination Sequence :
#
# PCOD1502159 B2O3            R =  0.0053  105
#   4
#   4  8  4  4
#    3   6   7  10   9   6   6   8   6   0
#    3   5   7   9   9   8   8   4   8   0
#    3   5   4   7  10   4   8   8   4   0
#    3   5   9   9   9   6   6   8   6   0
#
#_framework_density   27.30
#
