data_PCOD1500379
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500379 R =  0.0054
Probable space group: P 61
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         15.9856
_cell_length_b         15.9856
_cell_length_c          4.7558
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1052.48
_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      0.04684   0.52680   0.41718
B2      0.47258   0.52473   0.75659
B3      0.46559   0.95199   0.06568
B4      0.94845   0.47484   0.91741
B5      0.52431   0.47868   0.25617
B6      0.51843   0.05032   0.56593
B7      0.24472   0.62890   0.40515
B8     -0.62057  -0.37153   0.72328
B9      0.37774  -0.24530   0.07312
B10     -0.24839  -0.62092   0.87241
B11      0.61880   0.37722   0.19935
B12     -0.37715   0.24766   0.53022
O1      0.14586   0.57632   0.40603
O2      0.00113   0.50206   0.67303
O3     -0.00579   0.49868   0.17301
O4      0.50118   0.50071   0.51270
O5      0.49163   0.49848   1.01272
O6      0.41881   0.56972   0.74375
O7      0.48878   0.99921   0.31933
O8      0.42364   0.85337   0.05940
O9      0.49468   1.00316  -0.18064
O10      0.84965   0.42044   0.90417
O11      0.57982   0.43551   0.24297
O12      0.56704   0.14939   0.55983
O13      0.29286   0.70421   0.22022
O14      0.29779   0.60031   0.56434
O15     -0.59247  -0.29543   0.90568
O16     -0.29885  -0.70016   0.70212
O17     -0.29974  -0.59149   1.03688
O18      0.59141   0.29728   0.36620
#
#_symmetry_space_group_name_H-M  P 61
#_symmetry_Int_Tables_number  169
#
#   Coordination Sequence :
#
# PCOD1500379 B2O3            R =  0.0054  169
#   2
#   6  6
#    3   6  12  18  24  32  46  60   0   0
#    3   6  12  16  26  34  46  58   0   0
#
#_framework_density   11.40
#
