data_PCOD1500560
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500560 R =  0.0018
Probable space group: P M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    5
_cell_length_a         10.5838
_cell_length_b         19.1178
_cell_length_c          4.7478
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           960.66
_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      0.12776   0.00307   0.51251
B2      0.86867   0.00239   0.51529
B3      0.25888   0.12684   0.50147
B4     -0.26311  -0.12096   0.49222
B5     -0.26672   0.12454   0.49211
B6      0.26134  -0.11986   0.50071
B7      0.36761   0.16031   0.00047
B8     -0.37148  -0.15494  -0.00690
B9     -0.37454   0.16037  -0.00684
B10      0.36930  -0.15323  -0.00043
O1      0.19201   0.06534   0.50867
O2      0.19310  -0.05885   0.50668
O3     -0.00177   0.00279   0.51547
O4      0.80502  -0.05993   0.49780
O5      0.80335   0.06417   0.49887
O6      0.30303   0.15093   0.24764
O7      0.30577   0.15414   0.74762
O8     -0.30464  -0.14668   0.23857
O9     -0.31162  -0.14726   0.73845
O10     -0.30865   0.14965   0.23805
O11     -0.31625   0.15053   0.73798
O12      0.30503  -0.14469   0.24788
O13      0.30646  -0.14736   0.74783
O14      0.49650   0.16723   0.00393
O15     -0.50117  -0.15642   0.00095
#
#_symmetry_space_group_name_H-M  P M M M
#_symmetry_Int_Tables_number   47
#
#   Coordination Sequence :
#
# PCOD1500560 B2O3            R =  0.0018   47
#   3
#   2  4  4
#    3   6  12  20  23  24  29  36   0   0
#    3   6  11  17  22  28  31  35   0   0
#    3   6  10  17  23  28  34  36   0   0
#
#_framework_density   10.41
#
