data_PCOD1500386
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500386 R =  0.0049
Probable space group: P 62
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    9
_cell_length_a         18.5766
_cell_length_b         18.5766
_cell_length_c          6.4774
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1935.80
_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      0.88958   0.48359   0.13033
B2      0.52405   0.41463   0.77740
B3      0.58735   0.10402   0.45813
B4      0.09865   0.49943   0.13156
B5      0.48082   0.59248   0.78455
B6      0.40782   0.88502   0.45019
B7      0.50638   0.50510   0.07104
B8      0.49858  -0.00694  -0.25536
B9     -0.00656   0.49360   0.42129
B10      0.49684   0.50106   0.49166
B11      0.49048  -0.00101   0.16475
B12     -0.00743   0.48433   0.84283
B13      0.26451   0.61347   0.11398
B14     -0.63725  -0.36136  -0.22396
B15      0.34332  -0.28348   0.43862
B16     -0.27605  -0.63027   0.10974
B17      0.62586   0.34815  -0.22641
B18     -0.34376   0.27232   0.45149
O1      0.92916   0.49370   0.31667
O2      0.80470   0.43358   0.12252
O3      0.93398   0.49269  -0.04702
O4      0.50850   0.44360   0.59757
O5      0.51812   0.44855   0.96102
O6      0.56775   0.37308   0.77163
O7      0.55188   0.06332   0.27637
O8      0.63153   0.18932   0.45877
O9      0.55715   0.06232   0.64112
O10      0.05598   0.49261   0.31063
O11      0.18348   0.55070   0.12897
O12      0.05658   0.48372  -0.05278
O13      0.49163   0.56148   0.60169
O14      0.49583   0.56320   0.96506
O15      0.42854   0.62475   0.78778
O16      0.43229   0.93002   0.26983
O17      0.37030   0.80003   0.44242
O18      0.44200   0.92538   0.63305
O19      0.51001   0.50823   0.28245
O20      0.49861  -0.00701  -0.04392
O21     -0.00952   0.48388   0.63141
O22      0.29978   0.66976   0.27140
O23      0.31032   0.62042  -0.05856
O24     -0.64550  -0.32112  -0.39199
O25     -0.31085  -0.68399   0.27243
O26     -0.32378  -0.63582  -0.05765
O27      0.63328   0.30696  -0.39335
#
#_symmetry_space_group_name_H-M  P 62
#_symmetry_Int_Tables_number  171
#
#   Coordination Sequence :
#
# PCOD1500386 B2O3            R =  0.0049  171
#   3
#   6  6  6
#    3   5   9  14  18  26  32  36  52  64
#    3   5   8  13  21  26  29  37  46  65
#    3   6  11  15  18  24  34  46  54  60
#
#_framework_density    9.30
#
