data_PCOD1502060
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502060 R =  0.0058
Probable space group: P 43
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         11.3357
_cell_length_b         11.3357
_cell_length_c          4.7328
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           608.16
_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      0.20826   0.34187   0.81721
B2      0.78801   0.66117   0.31426
B3      0.66187   0.22887   0.56857
B4      0.33824   0.77733   0.06180
B5      0.24907   0.29691   0.31847
B6     -0.24906  -0.29935   0.81820
B7     -0.27867   0.26130   0.05597
B8      0.28341  -0.25235   0.55539
B9      0.08341   0.16376   0.86856
B10     -0.09960  -0.15204   1.38847
B11     -0.17539   0.10053   0.64105
B12      0.16965  -0.09896   1.12758
B13     -0.08786   0.17416   0.20452
B14      0.08721  -0.16935   0.68754
B15     -0.17789  -0.08294  -0.05998
B16      0.17532   0.08449   0.43622
O1      0.26538   0.35869   0.56486
O2      0.10330   0.28141   0.81998
O3      0.26992   0.35215   1.06537
O4      0.72426   0.65189   0.56019
O5      0.73589   0.63542   0.05973
O6      0.88717   0.73116   0.31871
O7      0.66660   0.28322   0.30903
O8      0.70613   0.11612   0.59232
O9      0.66841   0.29686   0.80866
O10      0.33989   0.71476   0.31113
O11      0.33078   0.71659  -0.18851
O12      0.28803   0.88795   0.07404
O13      0.23926   0.17646   0.32772
O14     -0.23833  -0.17937   0.84263
O15     -0.18847   0.18047   0.04371
O16      0.19184  -0.17347   0.54248
O17      0.14703   0.08205   0.71828
O18      0.01299   0.12839   1.08808
O19     -0.00882  -0.11766   1.56131
O20     -0.15485  -0.06924   1.22291
O21     -0.09929   0.17235   0.49364
O22     -0.13349  -0.00328   0.75022
O23      0.09222  -0.16791   0.97759
O24      0.12939   0.00083   1.25883
#
#_symmetry_space_group_name_H-M  P 43
#_symmetry_Int_Tables_number   78
#
#   Starting Wyckoff positions:
#
#    1     4a     0.2305   0.3434   0.8088
#    2     4a     0.2187   0.2991   0.3047
#    3     4a     0.0761   0.1648   0.8791
#    4     4a    -0.0799   0.1623   0.1982
#
#   Coordination Sequence :
#
# PCOD1502060 B2O3            R =  0.0058   78
#   2
#   8  8
#    3   5   8  13  17  21  20   0   0   0
#    3   5   8  13  17  21  19   0   0   0
#
#_framework_density   26.31
