data_PCOD1501378
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501378 R =  0.0049
Probable space group: P 32 2 1
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    9
_cell_length_a         13.3278
_cell_length_b         13.3278
_cell_length_c          4.2319
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           651.00
_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      0.26998  -0.01312   0.10619
B2     -0.01824   0.26489   0.90765
B3      0.71656   0.73950   0.41959
B4      0.08328  -0.01341   0.12805
B5     -0.01029   0.08364  -0.15071
B6     -0.09965  -0.07601   0.41651
B7      0.19385  -0.17749   0.47541
B8      0.18070   0.37358   0.13871
B9     -0.33050  -0.16489   0.82924
B10     -0.18182   0.18187  -0.46453
B11      0.35641   0.18267  -0.13413
B12     -0.16516  -0.33643  -0.80401
B13     -0.08690  -0.36026  -0.31056
B14      0.35749   0.27749  -0.63885
B15     -0.27985   0.09434   0.04063
B16     -0.35069  -0.08732   0.32422
B17      0.28668   0.39324   0.63710
B18      0.09958  -0.27587  -0.03168
O1      0.15898  -0.04610   0.01365
O2      0.28103  -0.07811   0.34146
O3      0.35922   0.09183   0.00878
O4     -0.04028   0.15668   0.99568
O5      0.08020   0.36100   1.01233
O6     -0.08635   0.27234   0.67580
O7      0.79250   0.84750   0.29983
O8      0.65998   0.73716   0.69285
O9      0.73866   0.65173   0.34898
O10      0.08071   0.07653  -0.02246
O11     -0.00594  -0.08519   0.32280
O12     -0.08954  -0.00513  -0.33569
O13      0.11992  -0.26898   0.28767
O14      0.16640  -0.17922   0.78869
O15      0.21011   0.40611   0.44769
O16      0.25796   0.36292  -0.05259
O17     -0.34141  -0.08566   0.64780
O18     -0.31113  -0.14696   1.14801
O19     -0.27289   0.10467  -0.28224
O20     -0.18306   0.16550  -0.78492
O21      0.36777   0.19823  -0.45511
O22      0.33695   0.25732   0.04353
O23     -0.07777  -0.33445  -0.62710
O24     -0.16475  -0.34758  -1.12621
O25      0.00155  -0.36604  -0.16153
O26      0.37008   0.37657  -0.50306
O27     -0.36675  -0.00464   0.17672
#
#_symmetry_space_group_name_H-M  P 32 2 1
#_symmetry_Int_Tables_number  154
#
#   Starting Wyckoff positions:
#
#    1     3b     0.2978   0.0000   0.1667
#    2     3b     0.1029   0.0000   0.1667
#    3     6c     0.1435  -0.1730   0.4492
#    4     6c    -0.0874  -0.3549  -0.3285
#
#   Coordination Sequence :
#
# PCOD1501378 B2O3            R =  0.0049  154
#   4
#   3  3  6  6
#    3   6  12  18  18  16  18   0   0   0
#    3   6  12  20  16  16  16   0   0   0
#    3   6  11  16  18  22  18   0   0   0
#    3   6  10  15  20  22  20   0   0   0
#
#_framework_density   27.65
#
