data_PCOD1500430
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500430 R =  0.0010
Probable space group: P -6 2 M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    7
_cell_length_a         18.2718
_cell_length_b         18.2718
_cell_length_c          4.7528
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1374.17
_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      0.33323   0.66736   0.50772
B2      0.66683   0.33268   0.50260
B3      0.17030   0.63671   0.49626
B4     -0.63721  -0.46581   0.50639
B5      0.46825  -0.17104   0.51498
B6      0.63385   0.16886   0.49820
B7     -0.46165  -0.63123   0.50668
B8     -0.17104   0.46703   0.48994
B9      0.08702   0.60853  -0.00389
B10     -0.60510  -0.51799   0.00680
B11      0.52346  -0.08671   0.01436
B12      0.60979   0.08655  -0.00138
B13     -0.51742  -0.60220   0.00702
B14     -0.08601   0.51620  -0.01065
O1      0.25244   0.65392   0.49384
O2      0.40059   0.74826   0.51200
O3      0.34673   0.59998   0.50892
O4      0.65275   0.25159   0.50619
O5      0.74787   0.39975   0.49287
O6      0.59990   0.34679   0.51244
O7      0.12942   0.63029   0.24772
O8      0.13114   0.63112   0.74784
O9     -0.62938  -0.49776   0.25428
O10     -0.62762  -0.49820   0.75492
O11      0.49988  -0.12840   0.26704
O12      0.50031  -0.13137   0.76709
O13      0.63129   0.13186   0.24469
O14      0.62884   0.12767   0.74489
O15     -0.48651  -0.61415   0.25474
O16     -0.49205  -0.61838   0.75438
O17     -0.12972   0.49642   0.23849
O18     -0.12870   0.49830   0.73875
O19      0.00037   0.56538  -0.00811
O20     -0.57052  -0.56949   0.01101
O21      0.56509  -0.00008   0.00769
#
#_symmetry_space_group_name_H-M  P -6 2 M
#_symmetry_Int_Tables_number  189
#
#   Coordination Sequence :
#
# PCOD1500430 B2O3            R =  0.0010  189
#   3
#   2  6  6
#    3   6  12  17  21  32  42  50   0   0
#    3   6  11  15  22  28  38  48   0   0
#    3   6  10  16  22  28  34  46   0   0
#
#_framework_density   10.19
#
