data_PCOD1500709
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500709 R =  0.0044
Probable space group: P M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    4
_cell_length_a          4.7258
_cell_length_b         19.0902
_cell_length_c          8.7686
_cell_angle_alpha     90.000
_cell_angle_beta     106.920
_cell_angle_gamma     90.000
_cell_volume           756.83
_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      0.36181   0.07182   0.82376
B2      0.41550   0.93246   0.82738
B3      0.51480   0.15401   1.08645
B4      0.51438  -0.15223   1.08654
B5      1.09971  -0.15237   1.24869
B6      1.10019   0.15172   1.24512
B7      1.23239  -0.07017   1.51214
B8      1.20026   0.06957   1.50905
O1      0.41080   0.12173   0.94083
O2      0.40759   0.00228   0.86337
O3      0.27662   0.09037   0.66565
O4      0.44451   0.88288   0.94398
O5      0.33666   0.91195   0.67031
O6      0.81428   0.16198   1.15237
O7      0.33013   0.16107   1.18090
O8      0.80620  -0.16248   1.16931
O9      0.30500  -0.15793   1.16640
O10      1.17627  -0.12031   1.39515
O11      1.15179   0.11830   1.38932
O12      1.18854  -0.00058   1.47293
#
#_symmetry_space_group_name_H-M  P M
#_symmetry_Int_Tables_number    6
#
#   Coordination Sequence :
#
# PCOD1500709 B2O3            R =  0.0044    6
#   2
#   4  4
#    3   5   9  16  22  27  33  38   0   0
#    3   6  11  17  23  28  32  37   0   0
#
#_framework_density   10.57
#
