data_PCOD1501990
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501990 R =  0.0048
Probable space group: C M C M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         17.5188
_cell_length_b         10.2979
_cell_length_c          7.6927
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1387.83
_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      0.42241   0.27654   0.41668
B2      0.57386   0.73824   0.90790
B3      0.57109   0.27251   0.08748
B4      0.43179   0.71259   0.59460
B5      0.57247   0.72608   0.57865
B6      0.43112   0.27199   0.09312
B7      0.43317   0.71934   0.91096
B8      0.56590   0.26858   0.41143
B9      0.92640   0.76213   0.40613
B10      0.07262   0.24353   0.90853
B11      0.07364   0.77038   0.09450
B12      0.93533   0.25012   0.58136
B13      0.07731   0.21795   0.59075
B14      0.92737   0.77296   0.08600
B15      0.92815   0.23753   0.90452
B16      0.07065   0.75836   0.41746
B17      0.32154   0.11321   0.41426
B18     -0.31467  -0.12169   0.90771
B19     -0.33671   0.08808   0.08210
B20      0.33676  -0.10119  -0.40956
B21     -0.32572  -0.11255  -0.41797
B22      0.33127   0.10251   0.09411
B23      0.33316  -0.10499   0.91025
B24     -0.33649   0.09718   0.40490
B25      0.81816   0.59971   0.40723
B26      0.18338   0.40628   0.90103
B27      0.17856   0.61494   0.08535
B28      0.82206   0.39467  -0.41635
B29      0.18224   0.38492  -0.41466
B30      0.83014   0.59840   0.08469
B31      0.81862   0.38437   0.90799
B32      0.17623   0.59896   0.40660
O1      0.40802   0.32001   0.25119
O2      0.49509   0.29118   0.48066
O3      0.37154   0.19505   0.49757
O4      0.58248   0.68323   0.74638
O5      0.50225   0.76412   0.97039
O6      0.63625   0.79301   0.98710
O7      0.50047   0.30328   0.02194
O8      0.58706   0.31607   0.25198
O9      0.61127   0.17312   0.01207
O10      0.50008   0.73009   0.51023
O11      0.43201   0.65417   0.75528
O12      0.36973   0.78356   0.54204
O13      0.62858   0.79828   0.49996
O14      0.39236   0.16778   0.02458
O15      0.36720   0.78115   0.96021
O16      0.61521   0.18185   0.48741
O17      0.91391   0.82214   0.24948
O18      0.87170   0.68215   0.47558
O19      0.99751   0.76549   0.48084
O20      0.08406   0.17415   0.75833
O21      0.12627   0.32979   0.96705
O22     -0.00021   0.24665   0.97449
O23      0.08658   0.81472   0.26003
O24      0.13024   0.70309   0.00993
O25      0.00113   0.76791   0.02693
O26      0.91796   0.19368   0.73805
O27      1.00694   0.23120   0.51411
O28      0.89023   0.34915   0.52107
O29      0.13756   0.28633   0.52259
O30      0.87190   0.69706   0.01169
O31      0.86974   0.30223   0.98685
O32      0.12089   0.67088   0.48794
O33      0.30034   0.14527   0.24772
O34      0.31625  -0.01431   0.46415
O35     -0.30106  -0.00271   0.98093
O36     -0.29304  -0.14386   0.73873
O37     -0.30777   0.12142   0.24201
O38      0.30046  -0.09444  -0.25124
O39     -0.30382  -0.00101  -0.50030
O40      0.31186  -0.01896   0.03758
O41      0.79352   0.61907   0.24019
O42      0.78900   0.49996   0.50417
O43      0.20771   0.51363   0.99081
O44      0.21672   0.37391   0.74515
O45      0.20554   0.63835   0.24976
O46      0.79504   0.35522  -0.25776
O47      0.20266   0.48561  -0.52171
O48      0.80196   0.50331  -0.02247
#
#_symmetry_space_group_name_H-M  C M C M
#_symmetry_Int_Tables_number   63
#
#   Starting Wyckoff positions:
#
#    1    16h     0.4237   0.2759   0.4184
#    2    16h     0.3188   0.0960   0.4096
#
#   Coordination Sequence :
#
# PCOD1501990 B2O3            R =  0.0048   63
#   2
#  16 16
#    3   4   5   7   8   8   8   8   8   8
#    3   5   7   8   8   8   8   8   8   8
#
#_framework_density   23.06
#
