data_PCOD1500675
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500675 R =  0.0037
Probable space group: I M M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         17.4579
_cell_length_b         13.4715
_cell_length_c         10.6521
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2505.21
_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      0.07639  -0.00696   0.85245
B2      0.92319  -0.00235   0.86115
B3      0.57807   0.49983   0.34431
B4      0.42839   0.50360   0.34716
B5     -0.15674  -0.16926   0.92916
B6      0.15364   0.16361   0.91150
B7     -0.15602   0.16678   0.91364
B8      0.16600  -0.16592   0.90441
B9      0.34971   0.34074   1.42323
B10      0.65086   0.66613   1.42125
B11      0.34883   0.66646   1.41486
B12      0.65836   0.33579   1.41255
B13     -0.14424   0.31367   0.74086
B14      0.14080  -0.31365   0.73748
B15     -0.14523  -0.31435   0.75431
B16      0.13874   0.31531   0.74732
B17      0.35561   0.81458   1.24560
B18      0.64074   0.18401   1.24713
B19      0.35645   0.19586   1.24597
B20      0.63843   0.81946   1.25538
B21     -0.00302   0.40116   0.74009
B22     -0.00250  -0.39514   0.73442
B23      0.49651   0.90321   1.24711
B24      0.49711   0.10670   1.23519
B25      0.76979   0.40376   1.56383
B26     -0.76492  -0.40224   1.56684
B27      0.76344  -0.39492   1.57601
B28     -0.76546   0.39456   1.57333
B29      1.26717   0.90495   2.07128
B30     -0.26112   0.10165   2.07766
B31      1.25299   0.10738   2.08958
B32     -0.26156   0.89934   2.08791
O1      0.11241   0.08170   0.87525
O2      0.11147  -0.09369   0.88784
O3     -0.00089  -0.00749   0.82841
O4      0.88574  -0.08754   0.89623
O5      0.89173   0.08820   0.88933
O6      0.50284   0.49831   0.30556
O7      0.60405   0.58639   0.39779
O8      0.60882   0.41160   0.38466
O9      0.39648   0.42058   0.40067
O10      0.40157   0.59525   0.38263
O11     -0.16330  -0.24595   0.84488
O12     -0.21154  -0.15871   1.02087
O13      0.15957   0.24263   0.83079
O14      0.20355   0.15630   1.01068
O15     -0.16255   0.24128   0.82635
O16     -0.21277   0.15509   1.00177
O17      0.16488  -0.24773   0.82755
O18      0.22742  -0.14639   0.98078
O19      0.34191   0.26928   1.33215
O20      0.29460   0.34767   1.51494
O21      0.65313   0.74269   1.33627
O22      0.71142   0.65401   1.50194
O23      0.33698   0.74454   1.33413
O24      0.29236   0.64227   1.49909
O25      0.65796   0.25293   1.33748
O26      0.72490   0.35821   1.47528
O27     -0.07098   0.35004   0.73548
O28     -0.19784   0.34677   0.65657
O29      0.06607  -0.34536   0.73581
O30      0.19120  -0.34706   0.64790
O31     -0.07048  -0.34420   0.74083
O32     -0.19874  -0.34214   0.66689
O33      0.06508   0.35075   0.74857
O34      0.18778   0.34206   0.65262
O35      0.42868   0.85189   1.24144
O36      0.30017   0.85372   1.16882
O37      0.56594   0.15566   1.22919
O38      0.69680   0.14928   1.16828
O39      0.42943   0.15868   1.23474
O40      0.29921   0.15966   1.17030
O41      0.56475   0.85299   1.24095
O42      0.69618   0.85855   1.18347
O43     -0.00323   0.50297   0.73510
O44      0.49595   1.00503   1.24321
O45      0.76065   0.50358   1.58444
O46     -0.77038  -0.50381   1.56946
O47      1.26154   1.00649   2.07794
O48     -0.26239   0.00003   2.06957
#
#_symmetry_space_group_name_H-M  I M M 2
#_symmetry_Int_Tables_number   44
#
#   Coordination Sequence :
#
# PCOD1500675 B2O3            R =  0.0037   44
#   5
#   4  8  8  4  8
#    3   6  10  14  24  36  54  67  80  97
#    3   6  10  16  23  39  51  68  83 104
#    3   6  11  14  25  38  53  66  82 106
#    3   6  10  16  22  37  54  69  80  96
#    3   6   9  17  25  35  50  68  87 103
#
#_framework_density   12.77
#
