data_PCOD1500482
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500482 R =  0.0045
Probable space group: I M M A
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         12.8576
_cell_length_b         15.4613
_cell_length_c          8.6211
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1713.83
_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      0.25414   0.33804   0.25664
B2      0.74838   0.16285   0.25120
B3      0.75013   0.66101   0.74883
B4      0.24796   0.83979   0.75167
B5      0.75001   0.83845   0.75076
B6      0.24820   0.66248   0.75036
B7      0.24742   0.16128   0.24962
B8      0.75110   0.33971   0.24816
B9      0.39887   0.42670   0.08533
B10     -0.39581   0.06133   0.10664
B11     -0.39654   0.92449  -0.07716
B12      0.39267  -0.43597  -0.09904
B13     -0.40010  -0.43119  -0.09781
B14      0.39639   0.93305  -0.09274
B15      0.39664   0.06259   0.10767
B16     -0.39532   0.44003   0.10603
B17      0.89220   0.93725   0.59486
B18      0.10690  -0.42621   0.57500
B19      0.10297   0.43222   0.40288
B20      0.89620   0.06616   0.39752
B21      0.10432   0.07270   0.42251
B22      0.89578   0.43192   0.41006
B23      0.89960  -0.42921   0.58989
B24      0.10112   0.93165   0.59130
O1      0.24873   0.24983   0.24287
O2      0.32538   0.38326   0.17035
O3      0.17587   0.38176   0.33072
O4      0.74209   0.25135   0.25300
O5      0.82631   0.12210   0.33150
O6      0.67867   0.11519   0.16639
O7      0.75173   0.74971   0.74673
O8      0.82748   0.61528   0.67586
O9      0.67337   0.61823   0.82856
O10      0.24974   0.75112   0.75513
O11      0.17069   0.88236   0.67321
O12      0.32232   0.88594   0.83026
O13      0.81925   0.88511   0.66321
O14      0.67719   0.88055   0.83905
O15      0.18183   0.62051   0.65110
O16      0.31657   0.61555   0.83897
O17      0.32330   0.11442   0.17598
O18      0.17762   0.12049   0.34497
O19      0.82064   0.38123   0.34330
O20      0.68116   0.38720   0.16366
O21      0.50204   0.41754   0.12248
O22      0.36807   0.49453  -0.00683
O23     -0.49941   0.07814   0.13112
O24     -0.36721  -0.00817   0.01704
O25     -0.50024   0.91280  -0.10873
O26      0.49573  -0.41631  -0.12187
O27     -0.37047  -0.49470   0.00444
O28      0.36764   0.99933   0.00439
O29      0.99621   0.92019   0.61356
O30      0.86250   1.00336   0.49835
O31      0.00365  -0.41118   0.60529
O32      0.13358  -0.49719   0.48791
O33     -0.00089   0.41464   0.38413
O34      1.00097   0.08254   0.38657
O35      0.13457   0.00322   0.51084
O36      0.86928   0.50111   0.50181
#
#_symmetry_space_group_name_H-M  I M M A
#_symmetry_Int_Tables_number   74
#
#   Coordination Sequence :
#
# PCOD1500482 B2O3            R =  0.0045   74
#   2
#   8 16
#    3   6  10  14  24  40  51  60  79 108
#    3   5   9  16  24  34  49  67  83  99
#
#_framework_density   14.00
#
