data_PCOD1500147
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500147 R =  0.0046
Probable space group: P -6 M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   11
_cell_length_a         10.4924
_cell_length_b         10.4924
_cell_length_c         19.8939
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1896.73
_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      0.13482   0.82538   0.50286
B2      0.15398   0.28714   0.49943
B3      0.69733   0.84990   0.50149
B4     -0.00274  -0.01211   0.49504
B5      0.18321  -0.20127   0.37397
B6      0.19448   0.38460   0.37590
B7     -0.36994  -0.19113   0.37064
B8      0.19586  -0.18805  -0.36941
B9      0.17626   0.36208  -0.36869
B10     -0.37727  -0.18334  -0.37017
B11     -0.33207   0.07896  -0.32497
B12     -0.07348  -0.40125  -0.33320
B13      0.41053   0.33845  -0.33262
B14     -0.33594   0.06980   0.33425
B15     -0.07542  -0.41570   0.32671
B16      0.40700   0.32950   0.33250
B17     -0.07439   0.34026  -0.32205
B18      0.40832   0.07849  -0.32434
B19     -0.33177  -0.40501  -0.33748
B20     -0.07355   0.32557   0.33198
B21      0.40451   0.06952   0.33974
B22     -0.33376  -0.41444   0.32552
O1      0.07155   0.91228   0.50244
O2      0.17243   0.78837   0.44287
O3      0.19509   0.81038   0.56144
O4      0.07463   0.13815   0.48886
O5      0.19346   0.38024   0.44504
O6      0.16148   0.34190   0.56288
O7      0.84795   0.91694   0.50446
O8      0.62983   0.80908   0.43987
O9      0.61983   0.81782   0.56063
O10      0.06178  -0.29546   0.33674
O11      0.28558  -0.06959   0.34605
O12      0.29247   0.35485   0.34346
O13      0.06339   0.34446   0.34410
O14     -0.35501  -0.06964   0.33736
O15     -0.35200  -0.29558   0.33716
O16      0.06735  -0.28417  -0.33716
O17      0.29138  -0.05869  -0.33770
O18      0.28996   0.35673  -0.33707
O19      0.06372   0.35979  -0.33262
O20     -0.34949  -0.05797  -0.33638
O21     -0.35361  -0.28643  -0.33894
O22     -0.19377   0.20060  -0.32414
O23     -0.45283   0.09678  -0.32157
O24     -0.19188  -0.38210  -0.34465
O25     -0.09533  -0.54076  -0.32543
O26      0.39082   0.19945  -0.32673
O27      0.54905   0.45592  -0.34289
O28     -0.19624   0.18858   0.33771
O29     -0.45636   0.08823   0.33886
O30     -0.19692  -0.39953   0.33220
O31     -0.09099  -0.55350   0.32687
O32      0.38572   0.18976   0.33785
O33      0.54553   0.44673   0.32189
#
#_symmetry_space_group_name_H-M  P -6 M 2
#_symmetry_Int_Tables_number  187
#
#   Coordination Sequence :
#
# PCOD1500147 B2O3            R =  0.0046  187
#   4
#   3  1  6 12
#    3   6  12  16  22  30  40  46  50   0
#    3   6  12  12  24  30  36  54  42   0
#    3   6  12  18  24  34  38  44  51   0
#    3   6  11  19  27  35  40  47  52   0
#
#_framework_density   11.60
#
