data_PCOD1501193
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501193 R =  0.0045
Probable space group: P 4/M B M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         12.9775
_cell_length_b         12.9775
_cell_length_c          4.7354
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           797.52
_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      0.79181   0.15834   0.49351
B2      0.23114   0.85948   0.48919
B3      0.85245   0.76652   0.50543
B4      0.17103   0.19645   0.49048
B5      0.72463   0.63397   0.50837
B6      0.30850   0.34234   0.50826
B7      0.65436   0.29256   0.49624
B8      0.35470   0.72394   0.50280
B9      0.59330   0.29795   0.00118
B10     -0.61065  -0.30580   0.01158
B11     -0.30573   0.59444   0.00981
B12      0.30247  -0.59198   0.01370
B13     -0.10705   0.80153   0.00125
B14      1.10420   0.19951  -0.01327
B15      0.79600   1.09958  -0.00587
B16      0.18978  -0.09799  -0.01581
B17     -0.13819   0.49527  -0.03294
B18      0.13319  -0.49751   0.00665
B19     -0.50746  -0.14006   0.00415
B20      0.49105   0.13177   0.01256
B21      0.62900   0.99469  -0.01383
B22      0.35187   0.00003  -0.00458
B23      0.99883   0.36270  -0.04577
B24     -0.00545   0.63700  -0.00371
O1      0.69239   0.19408   0.49075
O2      0.83876   0.13096   0.24491
O3      0.83781   0.13358   0.74497
O4      0.33238   0.82770   0.49049
O5      0.17873   0.85231   0.23826
O6      0.17580   0.84951   0.73507
O7      0.82636   0.66389   0.50986
O8      0.84430   0.81857   0.25407
O9      0.84309   0.82176   0.75163
O10      0.26372   0.24652   0.51706
O11      0.14470   0.15832   0.22977
O12      0.12667   0.15615   0.72960
O13      0.67062   0.64212   0.26003
O14      0.67053   0.64059   0.75724
O15      0.34969   0.37451   0.25607
O16      0.34423   0.38445   0.75550
O17      0.63017   0.34041   0.24651
O18      0.62520   0.33709   0.74660
O19      0.34225   0.66712   0.26013
O20      0.34212   0.67509   0.75783
O21      0.50768   0.23606   0.01158
O22     -0.52478  -0.24415   0.01931
O23     -0.24144   0.51068   0.01197
O24      0.23769  -0.50860   0.03273
O25     -0.01979   0.74181  -0.00293
O26      1.01855   0.26091   0.00839
O27      0.73280   1.01471  -0.00715
O28      0.24693  -0.00906  -0.02202
O29     -0.07836   0.57525  -0.12735
O30     -0.10123   0.39649  -0.05116
O31      0.08943  -0.40320   0.06052
O32      0.07698  -0.57264  -0.12625
O33     -0.58496  -0.07767  -0.09431
O34     -0.40832  -0.10344   0.02152
O35      0.39351   0.09435   0.06090
O36      0.56277   0.06883  -0.11302
#
#_symmetry_space_group_name_H-M  P 4/M B M
#_symmetry_Int_Tables_number  127
#
#   Starting Wyckoff positions:
#
#    1     8j     0.7692   0.1360   0.5000
#    2     8i     0.6098   0.2944   0.0000
#    3     8i    -0.1414   0.5135   0.0000
#
#   Coordination Sequence :
#
# PCOD1501193 B2O3            R =  0.0045  127
#   3
#   8  8  8
#    3   6   8  10  13  13  12   0   0   0
#    3   6   9  11  12  12  12   0   0   0
#    3   5   7  10  12  12  12   0   0   0
#
#_framework_density   30.09
#
