data_PCOD1501357
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501357 R =  0.0059
Probable space group: P 31 2 1
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a         11.7009
_cell_length_b         11.7009
_cell_length_c         10.0378
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1190.17
_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      0.80942   0.80830   0.37615
B2      0.18719   0.00954   0.71056
B3      0.99150   0.17532   0.04099
B4      0.80398   0.81615   0.62625
B5      0.00953   0.18376   0.28607
B6      0.17746   0.99605   0.95478
B7      0.56699   0.67236   0.63022
B8     -0.67411  -0.10068   0.95322
B9      0.09204  -0.57710   0.29252
B10      0.66197   0.57137  -0.61861
B11     -0.09753  -0.67216  -0.94995
B12     -0.57237   0.08703  -0.28866
B13     -0.22446   0.11611   0.35592
B14     -0.12602  -0.34297   0.70649
B15      0.33737   0.21825   0.03393
B16      0.11172  -0.22585  -0.35123
B17     -0.34878  -0.12109  -0.70229
B18      0.21984   0.33894  -0.02662
B19     -0.14126  -0.65609   0.29696
B20      0.64852   0.51802   0.62894
B21     -0.51953   0.13089  -0.04493
B22     -0.65787  -0.14819  -0.28595
B23      0.51067   0.65627  -0.61712
B24      0.13255  -0.51796   0.04846
O1      0.85217   0.86100   0.50060
O2      0.78151   0.68126   0.35317
O3      0.76272   0.86818   0.29216
O4      0.13608   0.01410   0.83246
O5      0.12094  -0.10458   0.63761
O6      0.31790   0.09774   0.68611
O7      1.00561   0.13049   0.16312
O8      1.09841   0.22792  -0.04279
O9      0.89458   0.20816   0.02821
O10      0.67900   0.79069   0.65652
O11      0.86741   0.77096   0.70709
O12     -0.10293   0.12544   0.36215
O13      0.10435   0.31287   0.30816
O14      0.20819   0.89761   0.96736
O15      0.22453   1.09752   1.04503
O16      0.56670   0.56152   0.67627
O17      0.49492   0.66076   0.51818
O18     -0.56441   0.00653   1.00593
O19     -0.65720  -0.16683   0.84942
O20     -0.01708  -0.58151   0.34948
O21      0.14773  -0.49709   0.18379
O22      0.55158   0.57228  -0.66418
O23      0.65128   0.50023  -0.50624
O24     -0.15524  -0.65428  -0.83886
O25      0.00907  -0.56397  -1.00545
O26     -0.49579   0.14875  -0.17944
O27     -0.57400  -0.02424  -0.33542
O28     -0.23044   0.23044   0.36233
O29     -0.33663  -0.00321   0.33678
O30     -0.00723  -0.33482   0.67939
O31     -0.24306  -0.46034   0.70185
O32      0.32813   0.32741   0.00208
O33      0.45440   0.21882   0.02000
O34      0.22694  -0.22974  -0.35275
O35     -0.46774  -0.23602  -0.69135
O36      0.22192   0.45701  -0.01530
#
#_symmetry_space_group_name_H-M  P 31 2 1
#_symmetry_Int_Tables_number  152
#
#   Starting Wyckoff positions:
#
#    1     6c     0.8241   0.8115   0.3590
#    2     6c     0.5554   0.6833   0.6208
#    3     6c    -0.2381   0.1069   0.2776
#    4     6c    -0.1295  -0.6460   0.2864
#
#   Coordination Sequence :
#
# PCOD1501357 B2O3            R =  0.0059  152
#   4
#   6  6  6  6
#    3   5   3   5   5   3   3   5   5   0
#    3   4   2   4   6   4   2   4   6   0
#    3   5   5   3   3   5   5   3   3   0
#    3   4   3   4   4   4   4   4   4   0
#
#_framework_density   20.17
#
