data_PCOD1501671
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501671 R =  0.0054
Probable space group: P -6 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    5
_cell_length_a          8.6512
_cell_length_b          8.6512
_cell_length_c          6.7918
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           440.22
_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      0.34024   0.66339   0.78444
B2      0.34364   0.67247   0.19763
B3      0.66649   0.34380   0.20402
B4      0.67170   0.34045   0.79191
B5      0.61249   0.78595  -0.00261
B6     -0.76295  -0.17061  -0.00797
B7      0.17598  -0.59687  -0.01355
B8      0.76934   0.61071  -0.00039
B9     -0.16398  -0.75838   0.00285
B10     -0.59575   0.16971  -0.00941
O1      0.52024   0.75229   0.82316
O2      0.24531   0.48085   0.80778
O3      0.25045   0.75468   0.81907
O4      0.52552   0.77243   0.17111
O5      0.26249   0.49337   0.15417
O6      0.24596   0.75619   0.16795
O7      0.75105   0.52554   0.17597
O8      0.48644   0.24843   0.16470
O9      0.76489   0.26063   0.17574
O10      0.75703   0.52092   0.82850
O11      0.48943   0.24511   0.81622
O12      0.76468   0.25259   0.82629
O13      0.75902   0.76405  -0.00231
O14     -0.73756  -0.00109  -0.00920
O15      0.00441  -0.73645   0.00163
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Starting Wyckoff positions:
#
#    1     4h     0.3333   0.6667   0.7347
#    2     6j     0.6074   0.7736   0.0000
#
#   Coordination Sequence :
#
# PCOD1501671 B2O3            R =  0.0054  189
#   2
#   4  6
#    3   4   6   6   6  12  12  12  18   0
#    3   4   4   6   8   8  12  16  14   0
#
#_framework_density   22.72
#
