data_PCOD1500626
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500626 R =  0.0046
Probable space group: P 2 2 21
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a          8.6917
_cell_length_b          9.9390
_cell_length_c         13.8929
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1200.16
_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      0.65509   0.49738   0.00115
B2      0.33954   0.50990   0.49870
B3      0.33943   0.49372  -0.00015
B4     -0.34606   0.51754   0.50026
B5      0.15145   0.51534  -0.15639
B6     -0.15524  -0.50837   0.34664
B7     -0.15652   0.53850   0.65544
B8      0.14931  -0.52840   0.15399
B9     -0.15480  -0.52540   0.15496
B10      0.15052   0.53221   0.65388
B11      0.14836  -0.52505   0.34633
B12     -0.15652   0.52085  -0.15484
O1      0.49729   0.49688  -0.00054
O2      0.73592   0.51005  -0.08319
O3      0.73153   0.48410   0.08687
O4      0.25847   0.53152   0.58200
O5      0.49695   0.50377   0.50154
O6      0.26219   0.48969   0.41385
O7      0.25982   0.50623  -0.08490
O8      0.26178   0.48733   0.08569
O9     -0.26593   0.53314   0.58449
O10     -0.26807   0.50299   0.41506
O11     -0.00227   0.51672  -0.13334
O12      0.19444   0.52368  -0.25138
O13     -0.19220  -0.51749   0.25079
O14     -0.00332  -0.51504   0.37333
O15     -0.00331   0.53421   0.63165
O16     -0.20009   0.52859   0.75029
O17     -0.00297  -0.52695   0.12762
O18      0.18531  -0.52582   0.25018
#
#_symmetry_space_group_name_H-M  P 2 2 21
#_symmetry_Int_Tables_number   17
#
#   Coordination Sequence :
#
# PCOD1500626 B2O3            R =  0.0046   17
#   2
#   4  8
#    3   6   9  10  13  18  21  22  23  28
#    3   5   8  12  15  16  18  23  27  28
#
#_framework_density   10.00
#
