data_PCOD1502063
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502063 R =  0.0035
Probable space group: P 43
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         12.6095
_cell_length_b         12.6095
_cell_length_c          4.7264
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           751.50
_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      0.08518   0.58683   0.10289
B2      0.90614   0.43082   0.55706
B3      0.41868   0.09235   0.83178
B4      0.59394   0.91059   0.33749
B5      0.11090   0.52918   0.60256
B6     -0.13064  -0.51372   1.05843
B7     -0.52019   0.11238   0.33929
B8      0.53149  -0.11333   0.83704
B9      0.62857   0.72107   0.29151
B10     -0.62554  -0.71768   0.80690
B11     -0.72739   0.64193   0.04516
B12      0.72840  -0.64143   0.55125
B13     -0.44420  -0.73527   0.61151
B14      0.44808   0.72955   1.05488
B15      0.70641  -0.46325   0.31720
B16     -0.71902   0.46320   0.80618
O1      0.05513   0.54329   0.35647
O2      0.16694   0.65840   0.09920
O3      0.05879   0.53564  -0.14353
O4      0.83660   0.34669   0.56548
O5      0.91897   0.48921   0.79997
O6      0.92884   0.47630   0.30013
O7      0.45442   0.05461   0.57594
O8      0.34972   0.17672   0.83135
O9      0.47198   0.06781   1.07592
O10      0.66002   0.82395   0.33452
O11      0.54843   0.94057   0.58895
O12      0.54476   0.93879   0.08953
O13      0.21088   0.48657   0.59303
O14     -0.23563  -0.48660   1.07973
O15     -0.47435   0.21019   0.37361
O16      0.47761  -0.20787   0.83088
O17      0.69281   0.64115   0.39033
O18      0.52301   0.69949   0.24914
O19     -0.52075  -0.68964   0.77810
O20     -0.69889  -0.64100   0.87052
O21     -0.69128   0.54119  -0.00552
O22     -0.65718   0.71976   0.12250
O23      0.68831  -0.54094   0.51351
O24      0.66148  -0.71701   0.66066
#
#_symmetry_space_group_name_H-M  P 43
#_symmetry_Int_Tables_number   78
#
#   Starting Wyckoff positions:
#
#    1     4a     0.0702   0.5907   0.0851
#    2     4a     0.1250   0.5389   0.5504
#    3     4a     0.6318   0.7243   0.2811
#    4     4a    -0.4645  -0.7303   0.6365
#
#   Coordination Sequence :
#
# PCOD1502063 B2O3            R =  0.0035   78
#   2
#   8  8
#    3   5   8  13  16  16  16  16   0   0
#    3   5   8  13  14  14  16  16   0   0
#
#_framework_density   21.29
#
