data_PCOD1501574
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501574 R =  0.0050
Probable space group: P 65 2 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   18
_cell_length_a         11.2221
_cell_length_b         11.2221
_cell_length_c         15.5602
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1697.04
_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      0.51348   0.71771   0.05262
B2      0.26837   0.79867   0.71307
B3      0.20543   0.47610   0.38749
B4      0.47471   0.27832   0.54920
B5      0.72435   0.21213   0.21806
B6      0.79731   0.52274   0.87511
B7      0.72178   0.51868   0.61852
B8      0.80112   0.28313   0.94709
B9      0.47296   0.19892   0.28131
B10      0.27759   0.48001   0.12200
B11      0.18814   0.71463   0.45252
B12      0.51394   0.80424   0.78502
B13      0.33613   0.55355  -0.18044
B14     -0.56057  -0.21463  -0.52351
B15      0.20782  -0.33858   0.15229
B16     -0.34552  -0.54897   0.30836
B17      0.55635   0.23331  -0.02016
B18     -0.20870   0.34222  -0.35389
B19      0.54525   0.35678  -0.14767
B20     -0.21576  -0.54488   0.18007
B21     -0.34188   0.21292   0.51924
B22     -0.54661  -0.35008   0.35785
B23      0.21154   0.55320   0.68775
B24      0.32606  -0.22004   0.02037
B25      0.13237   0.50606   0.53320
B26     -0.51374  -0.39198   0.20087
B27      0.36326  -0.13709   0.86272
B28     -0.13021  -0.51284   1.02603
B29      0.51051   0.37325   0.69736
B30     -0.37426   0.13828   0.36205
B31      0.50904   0.13999  -0.86345
B32     -0.37583  -0.51682  -0.53199
B33     -0.12702   0.38563  -0.20136
B34     -0.51907  -0.13441  -0.36452
B35      0.38264   0.51000  -0.02720
B36      0.12720  -0.38573  -0.69303
O1      0.50405   0.62960  -0.01194
O2      0.45253   0.79629   0.04015
O3      0.54711   0.69876   0.13418
O4      0.18655   0.65976   0.70062
O5      0.28159   0.85208   0.79419
O6      0.36526   0.87436   0.65181
O7      0.13624   0.43231   0.46398
O8      0.34496   0.52717   0.38506
O9      0.14293   0.50200   0.32005
O10      0.43359   0.30076   0.62756
O11      0.53392   0.19710   0.54472
O12      0.49831   0.36843   0.48297
O13      0.71817   0.15778   0.29811
O14      0.62554   0.13597   0.15807
O15      0.80665   0.35093   0.20590
O16      0.66140   0.48286   0.86289
O17      0.85445   0.55162   0.95568
O18      0.86767   0.50438   0.80891
O19      0.62826   0.49656   0.68213
O20      0.81231   0.47132   0.62914
O21      0.70162   0.55523   0.53792
O22      0.65982   0.21397   0.94859
O23      0.87126   0.36649   1.01566
O24      0.86892   0.31144   0.86979
O25      0.50119   0.12550   0.34023
O26      0.42798   0.14540   0.20066
O27      0.52798   0.33800   0.29307
O28      0.29583   0.44484   0.04060
O29      0.19468   0.53565   0.13498
O30      0.36522   0.48781   0.18592
O31      0.12816   0.62481   0.51990
O32      0.11826   0.68529   0.37624
O33      0.32836   0.79871   0.45411
O34      0.49014   0.87776   0.84650
O35      0.45994   0.66540   0.79739
O36      0.55376   0.85772   0.70398
O37      0.33064   0.47893  -0.10911
O38      0.23585   0.49395  -0.24226
O39     -0.49810  -0.16882  -0.44525
O40     -0.49104  -0.23967  -0.58711
O41      0.23293  -0.24892   0.08564
O42      0.15834  -0.32006   0.22880
O43     -0.25841  -0.48501   0.24044
O44     -0.31785  -0.48766   0.38772
O45      0.48998   0.27446  -0.07686
O46      0.48909   0.16667   0.05349
O47     -0.15356   0.32271  -0.28008
O48     -0.23969   0.25124  -0.42051
O49      0.50088   0.30330  -0.22825
O50     -0.15481  -0.47655   0.10542
O51     -0.33765   0.14573   0.44670
O52     -0.47859  -0.34614   0.28371
O53      0.17528   0.48395   0.61110
O54      0.30470  -0.17737  -0.05765
#
#_symmetry_space_group_name_H-M  P 65 2 2
#_symmetry_Int_Tables_number  179
#
#   Starting Wyckoff positions:
#
#    1    12c     0.5170   0.7222   0.0432
#    2    12c     0.3212   0.5606  -0.1759
#    3    12c     0.1132   0.5056   0.5349
#
#   Coordination Sequence :
#
# PCOD1501574 B2O3            R =  0.0050  179
#   3
#  12 12 12
#    3   5   6   5   6   4   4   6   4   0
#    3   6   6   4   5   5   5   5   4   0
#    3   5   6   6   4   5   5   4   6   0
#
#_framework_density   21.21
#
