data_PCOD1501937
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501937 R =  0.0055
Probable space group: I M M 2
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a          8.8641
_cell_length_b          9.7965
_cell_length_c          7.1227
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           618.51
_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      0.77214   0.32275   0.78363
B2      0.23848   0.66567   0.82344
B3      0.77706   0.66091   0.81101
B4      0.23024   0.31731   0.81632
B5      0.27445   0.82215   0.31452
B6      0.72366   0.16129   0.32043
B7      0.27782   0.16863   0.32944
B8      0.72911   0.83108   0.30844
B9     -0.00994   0.36606   0.99348
B10     -0.00420  -0.37986   1.00722
B11      0.49303   0.86282   1.51225
B12      0.49126   0.11370   1.52735
B13     -0.00160   0.12650   0.28456
B14      0.00099  -0.12301   0.28384
B15      0.50439   0.62128   0.81716
B16      0.49832   0.37130   0.80179
B17      0.36622  -0.00081   0.07525
B18     -0.36788   0.00045   0.06385
B19      0.87252   0.49507   0.55292
B20      0.15415   0.49578   0.59229
O1      0.62190   0.28916   0.77532
O2      0.84506   0.36803   0.62576
O3      0.84397   0.33048   0.95360
O4      0.37839   0.67130   0.90532
O5      0.22737   0.61347   0.64477
O6      0.11137   0.69204   0.92621
O7      0.62965   0.70243   0.79678
O8      0.85133   0.61107   0.65699
O9      0.84924   0.66235   0.98151
O10      0.10577   0.28824   0.92357
O11      0.37291   0.32135   0.89178
O12      0.21473   0.37141   0.63926
O13      0.13322   0.85451   0.37997
O14      0.31513   0.87676   0.14417
O15      0.38486   0.77902   0.43606
O16      0.87257   0.19793   0.33984
O17      0.67465   0.12072   0.14662
O18      0.63906   0.13451   0.47717
O19      0.13011   0.14940   0.38100
O20      0.32388   0.11965   0.15838
O21      0.38368   0.20249   0.46242
O22      0.64174   0.84363   0.46608
O23      0.87875   0.79675   0.32698
O24      0.67984   0.87890   0.13884
O25      0.02179   0.49033   1.07239
O26      0.44800   0.98592   1.58514
O27     -0.02192   0.00171   0.20049
O28      0.49590   0.49916   0.72365
O29      0.49641  -0.00093  -0.03019
O30      0.91178   0.50672   0.36725
#
#_symmetry_space_group_name_H-M  I M M 2
#_symmetry_Int_Tables_number   44
#
#   Starting Wyckoff positions:
#
#    1     8e     0.7877   0.2944   0.8020
#    2     4m     0.0000   0.3899   0.9918
#    3     4m     0.0000   0.1218   0.2412
#    4     4c     0.3456   0.0000   0.0758
#
#   Coordination Sequence :
#
# PCOD1501937 B2O3            R =  0.0055   44
#   4
#   8  4  4  4
#    3   6   5   5   5   5   5   5   5   0
#    3   6   4   6   6   4   4   6   6   0
#    3   6   6   4   4   6   6   4   4   0
#    3   6   4   5   6   5   4   5   6   0
#
#_framework_density   32.34
#
