data_PCOD1500196
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500196 R =  0.0036
Probable space group: P -4 3 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         13.6307
_cell_length_b         13.6307
_cell_length_c         13.6307
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2532.55
_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      0.73487   0.74016   0.03450
B2      0.26369   0.26223   0.03588
B3      0.26494   0.72995   0.96832
B4      0.73938   0.25997   0.97799
B5      0.03747   0.73784   0.73993
B6      0.02618   0.26137   0.26708
B7      0.96897   0.26500   0.73565
B8      0.96919   0.73464   0.26498
B9      0.73855   0.03028   0.73456
B10      0.26402   0.02156   0.25736
B11      0.74049   0.98525   0.26036
B12      0.26714   0.96692   0.73380
B13      0.60199   0.59638  -0.00836
B14     -0.59280  -0.60281  -0.00486
B15     -0.59084   0.59384  -0.01457
B16      0.59978  -0.59981   0.01107
B17      0.00543   0.60005   0.59795
B18      0.00202  -0.59490  -0.59466
B19      0.01495  -0.59398   0.60040
B20      0.01718   0.59903  -0.59643
B21      0.59849  -0.00358   0.59443
B22     -0.59580   0.00319  -0.60222
B23      0.59832  -0.00758  -0.60103
B24     -0.59560   0.01018   0.59318
B25      0.07322   0.06968   0.29472
B26     -0.07069  -0.07105   0.29361
B27     -0.06882   0.07247  -0.30001
B28      0.07360  -0.06950  -0.29968
B29      0.29256   0.06716   0.06560
B30      0.29668  -0.07761  -0.07419
B31     -0.30216  -0.06798   0.07198
B32     -0.29840   0.07122  -0.07303
B33      0.07014   0.29080   0.07520
B34     -0.06852   0.28469  -0.07004
B35      0.07131  -0.29930  -0.06699
B36     -0.07246  -0.29780   0.07380
O1      0.66941   0.66484   0.02190
O2      0.70120   0.83330   0.05260
O3      0.83292   0.72009   0.04441
O4      0.28878   0.16484   0.04148
O5      0.16801   0.28942   0.05172
O6      0.33398   0.33173   0.01695
O7      0.28982   0.82662   0.95568
O8      0.16884   0.70175   0.95833
O9      0.33579   0.66229   0.99087
O10      0.67336   0.33201   1.00214
O11      0.70650   0.16733   0.95639
O12      0.83406   0.28509   0.95480
O13      0.01306   0.67116   0.66878
O14      0.04601   0.83503   0.71565
O15      0.04477   0.70990   0.83642
O16      0.04799   0.16713   0.29499
O17      0.04159   0.28911   0.17159
O18      0.00816   0.33218   0.33630
O19      0.99853   0.33539   0.67019
O20      0.95606   0.16984   0.70547
O21      0.95858   0.28813   0.83305
O22      0.95391   0.83163   0.28688
O23      0.95053   0.70147   0.17176
O24      0.98234   0.66810   0.33922
O25      0.67039   0.01020   0.66338
O26      0.83464   0.04520   0.70861
O27      0.70947   0.04782   0.82937
O28      0.16992   0.04307   0.28604
O29      0.29238   0.03931   0.16241
O30      0.33274  -0.00149   0.32714
O31      0.83254   0.95639   0.28954
O32      0.71105   0.96503   0.16619
O33      0.67073   1.00505   0.33030
O34      0.33540   0.98921   0.66336
O35      0.17068   0.95590   0.70745
O36      0.29584   0.94440   0.82754
O37      0.50539   0.62368  -0.01778
O38      0.62201   0.49833   0.00457
O39     -0.49624  -0.62986   0.00565
O40     -0.61321  -0.50438  -0.01186
O41      0.00757   0.50316   0.62580
O42      0.02266   0.62301   0.50142
O43      0.01271  -0.49842  -0.62182
O44      0.00816  -0.61894  -0.49698
O45      0.50181   0.01086   0.61899
O46      0.62244  -0.00933   0.49670
O47     -0.49850  -0.00025  -0.62792
O48     -0.62018   0.00550  -0.50448
O49      0.00139  -0.00091   0.29555
O50      0.00343   0.00246  -0.30205
O51      0.29290  -0.00314  -0.00654
O52     -0.30254  -0.00229  -0.00430
O53      0.00142   0.28264   0.00222
O54      0.00111  -0.29861   0.00507
#
#_symmetry_space_group_name_H-M  P -4 3 M
#_symmetry_Int_Tables_number  215
#
#   Coordination Sequence :
#
# PCOD1500196 B2O3            R =  0.0036  215
#   3
#  12 12 12
#    3   6  10  18  30  35  55  74  90 121
#    3   5   9  17  31  43  48  62  89 115
#    3   6  11  18  27  39  53  77  99 117
#
#_framework_density   14.21
#
