data_PCOD1501865
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501865 R =  0.0042
Probable space group: C M C 21
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a          9.3682
_cell_length_b         10.6482
_cell_length_c          6.1974
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           618.21
_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      0.12328   0.11414   0.20785
B2      0.87022   0.88018   0.71619
B3      0.14316   0.86934   0.71356
B4      0.85634   0.12966   0.22295
B5      0.63130   0.62646   0.21988
B6      0.36883   0.36580   0.72323
B7      0.64117   0.36642   0.71680
B8      0.36395   0.61516   0.21463
B9      0.30973  -0.11502   0.40403
B10     -0.32106   0.11711   0.91868
B11      0.30344   0.10063   0.90170
B12     -0.30185  -0.10662   0.40854
B13      0.80107   0.40117   0.39840
B14      0.20316   0.59466   0.89450
B15      0.80805   0.60557   0.91037
B16      0.18382   0.39896   0.41305
B17      0.18325   0.37538   0.00991
B18     -0.18771  -0.37383   0.51560
B19      0.17228  -0.37702   0.49760
B20     -0.16364   0.38395   0.00015
B21      0.67962   0.88912   0.01341
B22      0.30593   0.11422   0.50309
B23      0.67554   0.11768   0.52001
B24      0.33555   0.88170   0.00574
O1      0.20671   0.16559   0.36697
O2     -0.01681   0.08668   0.25087
O3      0.17211   0.11196  -0.00066
O4      1.01125   0.90123   0.76303
O5      0.77911   0.84044   0.87522
O6      0.82741   0.86996   0.50516
O7      0.19359   0.83845   0.51209
O8      0.22218   0.83535   0.88993
O9      0.78635   0.16893   0.40539
O10      0.79786   0.15864   0.02616
O11      0.49909   0.58367   0.27986
O12      0.67816   0.61043   0.01238
O13      0.71852   0.67943   0.37244
O14      0.50519   0.40750   0.75798
O15      0.30864   0.37689   0.52291
O16      0.28992   0.31983   0.89202
O17      0.68700   0.35166   0.50790
O18      0.72867   0.32989   0.88227
O19      0.27181   0.67098   0.35757
O20      0.33033   0.61368  -0.00099
O21      0.36607  -0.00052   0.45960
O22      0.35220  -0.16537   0.21032
O23     -0.35392   0.16670   0.72021
O24     -0.38123   0.00420   0.97516
O25      0.32317   0.16097   0.70795
O26      0.38655  -0.00086   0.95567
O27     -0.37411   0.00070   0.46570
O28     -0.33385  -0.16308   0.21510
O29      0.85080   0.34741   0.21190
O30      0.86498   0.50827   0.47502
O31      0.17423   0.66079   0.70952
O32      0.12735   0.48751   0.94016
O33      0.82384   0.67240   0.72171
O34      0.88897   0.49885   0.93743
O35      0.16208   0.33898   0.21981
O36      0.11137   0.50897   0.45047
#
#_symmetry_space_group_name_H-M  C M C 21
#_symmetry_Int_Tables_number   36
#
#   Starting Wyckoff positions:
#
#    1     8b     0.1341   0.1072   0.2340
#    2     8b     0.3007  -0.1002   0.4006
#    3     8b     0.1436   0.3541  -0.0319
#
#   Coordination Sequence :
#
# PCOD1501865 B2O3            R =  0.0042   36
#   2
#   8 16
#    3   6  10  10   8   8   8   8   8   0
#    3   6   8  11   9   8   8   8   8   0
#
#_framework_density   38.82
#
