data_PCOD1500142
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500142 R =  0.0058
Probable space group: P 63 C M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   14
_cell_length_a         11.9928
_cell_length_b         11.9928
_cell_length_c         17.2626
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2150.19
_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      0.33290   0.67020   0.76569
B2      0.66518   0.33704   0.26123
B3      0.33029   0.66649   0.26001
B4      0.66712   0.33238   0.75894
B5      0.31676   0.44509   0.80615
B6     -0.42745  -0.12567   0.78022
B7      0.12640  -0.29840   0.78348
B8     -0.29923  -0.42267   1.28292
B9      0.42912   0.12941   1.28507
B10     -0.13051   0.30345   1.29168
B11     -0.43140  -0.29825   1.28560
B12      0.12190   0.44710   1.30722
B13      0.30605  -0.12402   1.29091
B14      0.43517   0.30639   0.79151
B15     -0.13069  -0.42977   0.78509
B16     -0.29776   0.12909   0.78610
B17      0.13310  -0.12368   1.38953
B18      0.12024   0.25685   1.38859
B19     -0.26360  -0.13100   1.38626
B20     -0.12467   0.12646   1.88228
B21     -0.13075  -0.25818   1.88200
B22      0.26306   0.13045   1.88451
B23      0.12688  -0.12881   1.88230
B24     -0.25945  -0.12868   1.88047
B25      0.13603   0.26243   1.89135
B26     -0.13351   0.12852   1.38979
B27      0.25389   0.12827   1.38225
B28     -0.12797  -0.25131   1.38075
O1      0.33983   0.56021   0.77531
O2      0.21584   0.66483   0.76800
O3      0.44446   0.78757   0.76798
O4      0.54818   0.22532   0.26201
O5      0.77556   0.33121   0.27112
O6      0.66961   0.45352   0.26500
O7      0.21756   0.55211   0.26941
O8      0.32938   0.77990   0.26807
O9      0.44537   0.66796   0.26445
O10      0.55429   0.33512   0.76471
O11      0.66544   0.21914   0.77402
O12      0.78148   0.44637   0.76431
O13      0.39701   0.39701   0.79062
O14      0.20840   0.37426   0.85022
O15     -0.38171   0.00291   0.76711
O16     -0.35800  -0.15845   0.82913
O17     -0.00213  -0.38366   0.77153
O18      0.16091  -0.19505   0.83166
O19     -0.38793  -0.38326   1.27283
O20     -0.19363  -0.35010   1.32891
O21      0.39454   0.00241   1.27562
O22      0.35505   0.15758   1.33303
O23     -0.00394   0.39892   1.28524
O24     -0.16128   0.20052   1.33970
O25     -0.36612  -0.19953   1.33743
O26      0.15226   0.36964   1.35044
O27      0.20553  -0.15247   1.34034
O28      0.36418   0.19624   0.83421
O29     -0.16526  -0.36378   0.83566
O30     -0.19330   0.15903   0.83246
O31      0.18172   0.00386   1.40852
O32      0.00173  -0.20310   1.39095
O33     -0.00615   0.17639   1.40873
O34      0.20116   0.20699   1.38377
O35     -0.21743  -0.00146   1.39590
O36     -0.18208  -0.17801   1.40109
O37     -0.17767  -0.00209   1.89984
O38      0.00456   0.20908   1.89260
O39     -0.00213  -0.17590   1.89568
O40     -0.21610  -0.21422   1.89077
O41      0.21144   0.00015   1.89363
O42      0.18722   0.18321   1.90192
#
#_symmetry_space_group_name_H-M  P 63 C M
#_symmetry_Int_Tables_number  185
#
#   Coordination Sequence :
#
# PCOD1500142 B2O3            R =  0.0058  185
#   3
#   4 12 12
#    3   6   9  12  15  15  18  24  24  27
#    3   5   9  12  13  17  20  21  26  29
#    3   5   7  10  14  18  21  23  25  28
#
#_framework_density   13.02
#
