data_PCOD1500704
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500704 R =  0.0036
Probable space group: P B A M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         10.3605
_cell_length_b          8.8396
_cell_length_c         20.2590
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1855.37
_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     -0.00565  -0.01141   0.93440
B2      0.49908   0.49645   0.06606
B3     -0.01485  -0.00463   0.06964
B4      0.49672   0.50279   0.93092
B5     -0.16811   0.16852   0.86759
B6      0.17893  -0.18194   0.87734
B7      0.67187   0.67996  -0.87408
B8      0.32283   0.32690  -0.86775
B9      0.16947  -0.17773  -0.87582
B10     -0.18589   0.18252  -0.87191
B11      0.32581   0.32236   0.87001
B12      0.67314   0.67099   0.86539
B13      0.13170  -0.47700   0.85555
B14     -0.12901   0.47023   0.85509
B15      0.36299   0.02658  -0.86617
B16      0.62341   0.97800  -0.86087
B17     -0.13167   0.48130  -0.86460
B18      0.12981  -0.47451  -0.87283
B19      0.63319   0.97114   0.85761
B20      0.37222   0.02224   0.86061
O1     -0.06581   0.09887   0.89797
O2      0.06987  -0.11702   0.90327
O3     -0.01106  -0.00639   1.00197
O4      0.56851   0.60578   0.09847
O5      0.42465   0.39619   0.10105
O6      0.49996   0.49147  -0.00157
O7      0.05837  -0.10563   0.10483
O8     -0.08198   0.10707   0.10185
O9      0.43198   0.39557   0.89475
O10      0.57123   0.60873   0.89930
O11     -0.16899   0.32301   0.86132
O12     -0.28132   0.08936   0.86008
O13      0.18056  -0.33363   0.86310
O14      0.28801  -0.09613   0.86853
O15      0.67180   0.83478  -0.86932
O16      0.78495   0.60195  -0.86464
O17      0.31658   0.17187  -0.86601
O18      0.21167   0.40849  -0.85767
O19      0.27878  -0.09312  -0.86572
O20      0.17900  -0.33182  -0.88177
O21     -0.17957   0.33635  -0.86367
O22     -0.29608   0.10151  -0.85894
O23      0.32740   0.16816   0.86255
O24      0.21281   0.40090   0.86098
O25      0.67891   0.82531   0.85819
O26      0.78205   0.58532   0.85567
O27      0.00048  -0.49761   0.85438
O28      0.49336   0.00110  -0.86858
O29     -0.00118   0.50518  -0.86875
O30      0.50278   0.99635   0.86168
#
#_symmetry_space_group_name_H-M  P B A M
#_symmetry_Int_Tables_number   55
#
#   Coordination Sequence :
#
# PCOD1500704 B2O3            R =  0.0036   55
#   3
#   4  8  8
#    3   6  12  20  28  32  38  48  54  58
#    3   6  12  18  29  33  41  49  53  61
#    3   6  12  18  28  37  42  45  57  60
#
#_framework_density   10.78
#
