data_PCOD1500424
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500424 R =  0.0046
Probable space group: P -6 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    9
_cell_length_a         18.4110
_cell_length_b         18.4110
_cell_length_c          4.7282
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1387.97
_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      0.66837   0.18438  -0.00287
B2      0.81741   0.48142   0.01229
B3      0.51941   0.32807   0.02204
B4      0.81480   0.33130  -0.01098
B5      0.51802   0.18029  -0.00463
B6      0.66650   0.47709   0.02898
B7      0.63938   0.02694  -0.01076
B8     -0.02164   0.60577   0.00150
B9     -0.60585  -0.63689   0.00033
B10     -0.02496  -0.63192  -0.00686
B11     -0.60800   0.02146   0.00422
B12      0.62927   0.60170   0.00336
B13     -0.58656  -0.03320   0.50833
B14      0.03714  -0.55574   0.49199
B15      0.55478   0.58784   0.50422
B16      0.04074   0.59348   0.50068
B17      0.56381  -0.03023   0.49170
B18     -0.59155  -0.56141   0.49897
O1      0.74029   0.25956   0.04346
O2      0.59136   0.17861   0.01819
O3      0.67356   0.11259  -0.00877
O4      0.81679   0.40684  -0.01489
O5      0.74321   0.48169   0.02781
O6      0.89248   0.55520  -0.00271
O7      0.52019   0.25540  -0.03445
O8      0.59406   0.40127   0.05670
O9      0.44529   0.32865   0.01125
O10      0.88894   0.33046  -0.00821
O11      0.44246   0.10715  -0.01234
O12      0.66191   0.54896   0.00333
O13      0.60399  -0.01601   0.23567
O14      0.60934  -0.01446  -0.26321
O15      0.01878   0.61826   0.25651
O16      0.02257   0.61602  -0.24348
O17     -0.61627  -0.60215   0.24372
O18     -0.61576  -0.60751  -0.25552
O19      0.01660  -0.60087   0.24452
O20      0.01733  -0.59838  -0.25540
O21     -0.61472  -0.01588   0.26253
O22     -0.61733  -0.02437  -0.23675
O23      0.59805   0.61282   0.25343
O24      0.59883   0.61375  -0.24665
O25     -0.51363  -0.03639   0.50220
O26      0.05172  -0.47498   0.48883
O27      0.47551   0.51892   0.50585
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Coordination Sequence :
#
# PCOD1500424 B2O3            R =  0.0046  187
#   3
#   6  6  6
#    3   6   9  13  16  18  18   0   0   0
#    3   6  10  13  17  18  18   0   0   0
#    3   6   8  12  17  20  19   0   0   0
#
#_framework_density   12.97
#
