data_PCOD1500434
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500434 R =  0.0047
Probable space group: P 6/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   16
_cell_length_a         20.6696
_cell_length_b         20.6696
_cell_length_c          6.4862
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2399.85
_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      0.33489   0.66561  -0.01464
B2      0.66361   0.32837  -0.00522
B3      0.25865   0.51261  -0.02787
B4     -0.51222  -0.25479   0.00624
B5      0.25442  -0.26189  -0.00772
B6     -0.26118  -0.51859  -0.00064
B7      0.51045   0.25090  -0.00159
B8     -0.25333   0.25846   0.00173
B9      0.34778   0.45036  -0.01019
B10     -0.43245  -0.10186   0.01042
B11      0.10207  -0.34837   0.01214
B12     -0.33095  -0.43562  -0.01613
B13      0.43605   0.09790  -0.00705
B14     -0.10107   0.34642  -0.01497
B15      0.43499   0.32844  -0.00994
B16     -0.10819  -0.44376   0.00767
B17     -0.34187   0.10764   0.00941
B18     -0.43419  -0.32956  -0.01223
B19      0.10755   0.42273  -0.01359
B20      0.34732  -0.11199  -0.00512
B21     -0.38974   0.00291   0.30005
B22     -0.00348  -0.40212   0.29848
B23      0.38423   0.38411   0.27866
B24      0.38842  -0.00725   0.28283
B25      0.00268   0.38131   0.27502
B26     -0.37934  -0.37917   0.27650
B27     -0.00318  -0.39790  -0.27906
B28     -0.39059   0.00240  -0.27945
B29      0.38647   0.38353  -0.29870
B30      0.00355   0.38519  -0.30264
B31      0.39587  -0.00667  -0.29549
B32     -0.38846  -0.38880  -0.30399
O1      0.29808   0.58920  -0.03011
O2      0.29454   0.70167  -0.00072
O3      0.41128   0.70528   0.00003
O4      0.58708   0.28799  -0.00213
O5      0.70436   0.29264   0.00117
O6      0.69958   0.40488  -0.01022
O7      0.29629   0.47376  -0.01696
O8      0.18220   0.47516  -0.01390
O9     -0.47567  -0.17824   0.01092
O10     -0.47223  -0.29100  -0.01545
O11      0.17806  -0.30161   0.00994
O12      0.29127  -0.18531  -0.00690
O13     -0.29850  -0.47942  -0.01076
O14     -0.18468  -0.48127   0.00894
O15      0.47125   0.17431  -0.00580
O16      0.47319   0.29015  -0.00256
O17     -0.17710   0.30008  -0.01446
O18     -0.28828   0.18190   0.00715
O19      0.36240   0.42799   0.17500
O20      0.36457   0.42601  -0.18873
O21     -0.41714  -0.06286   0.19223
O22     -0.41641  -0.06343  -0.17271
O23      0.06341  -0.36868   0.19500
O24      0.06242  -0.36719  -0.16919
O25     -0.34808  -0.41318   0.16537
O26     -0.35656  -0.42361  -0.19930
O27      0.41778   0.05861   0.17473
O28      0.42254   0.05935  -0.18937
O29     -0.06193   0.36032   0.16659
O30     -0.06225   0.36081  -0.19714
O31      0.41481   0.34906   0.16942
O32      0.41681   0.34694  -0.19590
O33     -0.06875  -0.42893   0.18877
O34     -0.06971  -0.42504  -0.17543
O35     -0.35897   0.06889   0.19198
O36     -0.36196   0.06830  -0.17223
O37     -0.41437  -0.34751   0.17206
O38     -0.41693  -0.35210  -0.19307
O39      0.06833   0.40571   0.16844
O40      0.06826   0.40583  -0.19534
O41      0.36518  -0.07271   0.17655
O42      0.36701  -0.07232  -0.18662
O43     -0.38317   0.00344   0.51044
O44     -0.00337  -0.40061   0.50978
O45      0.38499   0.38373   0.49000
O46      0.38968  -0.00744   0.49403
O47      0.00323   0.38477   0.48602
O48     -0.37723  -0.37773   0.48760
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Coordination Sequence :
#
# PCOD1500434 B2O3            R =  0.0047  191
#   4
#   2  6 12 12
#    3   6  12  18  30  39  47  66  84  98
#    3   6  10  18  26  40  51  63  86 102
#    3   5   9  15  25  38  51  60  78 100
#    3   5   8  15  25  38  50  62  75  97
#
#_framework_density   13.33
#
