data_PCOD1500162
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500162 R =  0.0045
Probable space group: P 6/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         15.9076
_cell_length_b         15.9076
_cell_length_c         16.7485
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3670.44
_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      0.16858   0.00273   0.78480
B2      0.00014   0.17653   0.79323
B3      0.82995   0.83435   0.79079
B4      0.83107   0.00528   0.79222
B5     -0.00228   0.83108   0.78555
B6      0.16715   0.17295   0.78943
B7      0.00406   0.17672   0.21096
B8      0.16327   0.00084   0.21324
B9      0.82758   0.83316   0.20575
B10     -0.00526   0.83072   0.20805
B11      0.83433   0.00639   0.21518
B12      0.17370   0.17565   0.21082
B13      0.27654   0.00325   0.66319
B14      0.00234   0.27663   0.66309
B15     -0.27318  -0.27228   0.66523
B16     -0.27200   0.00097   0.66483
B17     -0.00468  -0.27591   0.66059
B18      0.27354   0.27696   0.66421
B19     -0.00244   0.27571  -0.66189
B20      0.26960  -0.00064  -0.66106
B21     -0.26895  -0.27094  -0.66565
B22      0.00526  -0.26613  -0.66320
B23     -0.27671  -0.00241  -0.65979
B24      0.27374   0.27669  -0.66162
B25      0.17121   0.34208   0.58280
B26     -0.33588  -0.16870   0.58392
B27      0.16046  -0.16096   0.57798
B28     -0.17160  -0.33921   0.58151
B29      0.33876   0.17088   0.58502
B30     -0.16566   0.16756   0.58172
B31      0.32791   0.16679  -0.57764
B32     -0.16192  -0.32801  -0.58153
B33     -0.17132   0.16604  -0.58147
B34     -0.33217  -0.16911  -0.57958
B35      0.16528   0.33684  -0.58052
B36      0.17455  -0.16889  -0.58468
O1      0.16656   0.08681   0.79814
O2      0.24005   0.00510   0.73709
O3      0.08511  -0.08496   0.79535
O4      0.08519   0.17677   0.80862
O5      0.00234   0.24160   0.73804
O6     -0.08597   0.09224   0.80667
O7      0.91380   0.83153   0.80413
O8      0.83115   0.92001   0.80495
O9      0.76271   0.76814   0.73868
O10      0.76355   0.00369   0.74011
O11     -0.00807   0.76151   0.73370
O12      0.23328   0.24093   0.73775
O13      0.09013   0.17862   0.19688
O14     -0.08265   0.09261   0.19914
O15      0.00455   0.24344   0.26358
O16      0.17208   0.08961   0.19735
O17      0.07867  -0.08277   0.19453
O18      0.22518  -0.00425   0.26771
O19      0.90806   0.82534   0.18958
O20      0.83288   0.92157   0.19638
O21      0.76226   0.76868   0.25991
O22     -0.00302   0.76859   0.26385
O23      0.76671   0.00330   0.26782
O24      0.24157   0.24115   0.26289
O25      0.22773  -0.07925   0.61756
O26      0.32886   0.09051   0.62424
O27      0.08864   0.32554   0.62245
O28     -0.08310   0.23413   0.62083
O29     -0.32329  -0.23797   0.62231
O30     -0.23189  -0.31774   0.62482
O31     -0.31625  -0.08573   0.62429
O32     -0.23230   0.08544   0.62113
O33      0.08099  -0.23031   0.61862
O34     -0.08938  -0.32811   0.61814
O35      0.23813   0.32641   0.62167
O36      0.31701   0.23341   0.62424
O37     -0.09115   0.23010  -0.62445
O38      0.08019   0.31927  -0.61598
O39      0.30945   0.08382  -0.61728
O40      0.24420  -0.08583  -0.62161
O41     -0.22666  -0.31779  -0.62885
O42     -0.31329  -0.23411  -0.61816
O43     -0.07445  -0.30777  -0.61395
O44      0.09499  -0.23173  -0.62905
O45     -0.24133   0.08187  -0.61625
O46     -0.32230  -0.08992  -0.62053
O47      0.31716   0.23651  -0.61702
O48      0.22992   0.32053  -0.62251
O49      0.17393   0.34774   0.50095
O50     -0.33970  -0.17052   0.50205
O51      0.16739  -0.16882   0.49702
O52     -0.17484  -0.33735   0.49966
O53      0.34385   0.17382   0.50314
O54     -0.17035   0.17364   0.50023
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Coordination Sequence :
#
# PCOD1500162 B2O3            R =  0.0045  191
#   2
#  24 12
#    3   6   7   8   7   3   1   0   0   0
#    3   6   8   8   6   3   1   0   0   0
#
#_framework_density    9.81
#
