data_PCOD1500087
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500087 R =  0.0041
Probable space group: P 3 1 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a         12.0490
_cell_length_b         12.0490
_cell_length_c          6.9216
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           870.24
_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      0.33628   0.66991   0.00142
B2      0.19636  -0.20739   0.00765
B3      0.20034   0.40742  -0.01472
B4     -0.40087  -0.20232   0.00729
B5      0.09354   0.25665  -0.32955
B6     -0.24790  -0.15256  -0.30885
B7      0.15304  -0.09882  -0.30857
B8     -0.24972  -0.09317   0.32385
B9      0.15581   0.25636   0.30415
B10      0.09036  -0.15942   0.32225
B11      0.00508   0.00565  -0.25050
B12      0.00182   0.00351   0.25391
O1      0.27119   0.53874  -0.01089
O2      0.26932   0.73438   0.01014
O3      0.46776   0.73640   0.00547
O4      0.18033  -0.15808  -0.16177
O5      0.14459  -0.19355   0.17640
O6      0.14331   0.34539  -0.18354
O7      0.18202   0.33906   0.15223
O8     -0.33500  -0.18887  -0.16076
O9     -0.33552  -0.14774   0.17491
O10      0.03175   0.12906  -0.28194
O11      0.13983   0.29212  -0.51416
O12     -0.11957  -0.09216  -0.26557
O13     -0.28459  -0.14243  -0.49291
O14      0.10217  -0.02236  -0.26285
O15      0.13666  -0.14704  -0.49279
O16     -0.12135  -0.02094   0.28140
O17      0.10111   0.12757   0.26487
O18      0.02641  -0.09550   0.27470
#
#_symmetry_space_group_name_H-M  P 3 1 2
#_symmetry_Int_Tables_number  149
#
#   Coordination Sequence :
#
# PCOD1500087 B2O3            R =  0.0041  149
#   4
#   1  3  6  2
#    3   6  12  24  26  30  48  68  90   0
#    3   6  12  18  26  32  44  64  92   0
#    3   6  10  16  24  38  52  68  82   0
#    3   6  10  16  26  40  64  74  73   0
#
#_framework_density   13.79
#
