data_PCOD1500681
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500681 R =  0.0036
Probable space group: P M M M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         18.2392
_cell_length_b         13.0097
_cell_length_c          4.7300
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1122.37
_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      0.64721   0.81587   0.02310
B2      0.35938   0.18384  -0.00811
B3      0.35428   0.81924   0.01253
B4      0.64204   0.18514   0.00175
B5      0.57596  -0.00201   0.03332
B6     -0.57206  -0.00064   0.02344
B7      0.37129   0.27878   0.49436
B8     -0.37757  -0.27970   0.52490
B9     -0.37343   0.28054   0.50722
B10      0.37543  -0.27770   0.51445
B11      0.49853   0.39124   0.50801
B12      0.49846  -0.39794   0.52523
O1      0.62307   0.91582   0.02717
O2      0.64377   0.75965   0.26870
O3      0.64800   0.76434  -0.23059
O4      0.34994   0.23461   0.24423
O5      0.40273   0.09766  -0.01409
O6      0.34731   0.23649  -0.25572
O7      0.35427   0.76480   0.26142
O8      0.37969   0.91870   0.01206
O9      0.35143   0.76596  -0.23806
O10      0.60275   0.09512  -0.01227
O11      0.64688   0.23511   0.25684
O12      0.65214   0.23976  -0.24387
O13      0.50190  -0.01917   0.02326
O14      0.43360   0.33808   0.49867
O15     -0.43612  -0.34593   0.53660
O16     -0.43605   0.33915   0.51195
O17      0.43361  -0.34450   0.52034
O18      0.49801   0.49660   0.51895
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD1500681 B2O3            R =  0.0036   47
#   4
#   4  2  4  2
#    3   6  12  18  20  28  30   0   0   0
#    3   6  12  14  22  26  34   0   0   0
#    3   6  12  17  24  23  34   0   0   0
#    3   6  12  18  24  27  28   0   0   0
#
#_framework_density   10.69
#
