data_PCOD1501860
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501860 R =  0.0048
Probable space group: C M M 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         15.3659
_cell_length_b          7.5760
_cell_length_c          8.4615
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           985.03
_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      0.63378   0.17252   0.62850
B2      0.35918   0.84443   0.65329
B3      0.62926   0.84030   0.63786
B4      0.36378   0.16926   0.64283
B5      0.14093   0.66667   0.62616
B6      0.86979   0.32911   0.62882
B7      0.13363   0.33831   0.63234
B8      0.87044   0.65903   0.66820
B9      0.42227   0.34376   0.86176
B10     -0.41686  -0.32785   0.87935
B11      0.41651  -0.32811   0.87575
B12     -0.41051   0.35023   0.86483
B13      0.91107   0.82584   0.89825
B14      0.06930   0.17402   0.86247
B15      0.90977   0.15701   0.87275
B16      0.07322   0.84508   0.84369
B17      0.00158   0.34113   0.46384
B18      0.00281  -0.32976   0.48820
B19      0.49335   0.83102   0.49042
B20      0.49780   0.16579   0.48122
O1      0.57494   0.24357   0.52411
O2      0.64280   0.24385   0.77644
O3      0.66182   0.00357   0.59988
O4      0.41661   0.76623   0.55027
O5      0.32705   1.00722   0.61170
O6      0.36243   0.79488   0.80933
O7      0.57054   0.75790   0.54022
O8      0.63234   0.78909   0.79357
O9      0.36782   0.21897   0.79863
O10      0.42179   0.23887   0.53637
O11      0.17273   0.49873   0.60683
O12      0.13518   0.73943   0.77471
O13      0.08536   0.73433   0.51379
O14      0.83780   0.49816   0.62413
O15      0.85546   0.22813   0.76088
O16      0.92484   0.26694   0.51434
O17      0.12704   0.28160   0.78571
O18      0.07886   0.27367   0.51807
O19      0.85097   0.73066   0.81319
O20      0.93537   0.73255   0.57825
O21      0.50606   0.29926   0.89960
O22      0.38754   0.50381   0.90380
O23     -0.50044  -0.28382   0.91983
O24     -0.38232  -0.48882   0.91924
O25      0.99618   0.77149   0.89285
O26      0.89130   0.99626   0.93929
O27     -0.01152   0.23521   0.90319
O28      0.09530   0.00717   0.90391
O29     -0.00332   0.51175   0.41024
O30      0.49599   0.99613   0.42425
#
#_symmetry_space_group_name_H-M  C M M 2
#_symmetry_Int_Tables_number   35
#
#   Starting Wyckoff positions:
#
#    1     8f     0.6361   0.1736   0.6409
#    2     8f     0.4160   0.3531   0.8536
#    3     4e     0.0000   0.3273   0.5063
#
#   Coordination Sequence :
#
# PCOD1501860 B2O3            R =  0.0048   35
#   3
#   8  8  4
#    3   5   5   5   6   5   4   5   6   0
#    3   5   6   5   4   5   6   5   4   0
#    3   4   4   4   5   6   5   4   5   0
#
#_framework_density   20.30
#
