data_PCOD1500279
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500279 R =  0.0020
Probable space group: P -4 2 C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         20.1053
_cell_length_b         20.1053
_cell_length_c          4.7489
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1919.62
_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      0.76522  -0.00092   0.24795
B2      0.23556  -0.00023   0.25040
B3      0.00143   0.23242   0.75062
B4     -0.00181   0.76880   0.73129
B5      0.63098   0.02126   0.25219
B6     -0.62846   0.00868   0.24587
B7      0.00372  -0.63115  -0.24561
B8     -0.00104   0.63260  -0.25818
B9     -0.01604   0.56721   0.24089
B10     -0.01498  -0.56705   0.25379
B11      0.56927   0.00361  -0.25072
B12     -0.56328  -0.00572  -0.25420
B13      0.11046   0.84334   0.67219
B14     -0.11032  -0.84244   0.67347
B15      0.83139  -0.11898  -0.68895
B16     -0.84129   0.11058  -0.67743
B17     -0.11703   0.83825  -0.18911
B18      0.11584  -0.83890  -0.17562
B19     -0.83910  -0.11199   1.17224
B20      0.84366   0.10894   1.17314
O1      0.69720   0.00470   0.25013
O2      0.79474  -0.06144   0.29445
O3      0.80379   0.05369   0.18988
O4      0.30372   0.00144   0.24008
O5      0.20039   0.05664   0.30760
O6      0.20214  -0.05767   0.18456
O7     -0.05613   0.19873   0.68975
O8      0.00238   0.30062   0.74540
O9      0.05846   0.19784   0.81100
O10      0.05761   0.80029   0.68336
O11     -0.00402   0.70071   0.74685
O12     -0.05740   0.80547   0.79429
O13      0.59619   0.02138   0.00375
O14      0.59805   0.02560   0.50443
O15     -0.59342   0.00844  -0.00202
O16     -0.59540   0.00868   0.49833
O17      0.00236  -0.59908   0.00924
O18     -0.00021  -0.59565  -0.49167
O19     -0.00139   0.59766  -0.01016
O20     -0.00350   0.59962  -0.51071
O21     -0.02787   0.49996   0.24402
O22      0.50411  -0.01694  -0.25867
O23      0.14022   0.86406   0.91648
O24      0.13732   0.86048   0.41684
O25     -0.13975  -0.86518   0.91557
O26     -0.13486  -0.86060   0.41507
O27      0.85084  -0.14280  -0.43102
O28      0.85629  -0.14676  -0.93093
O29     -0.85633   0.13737  -0.41958
O30     -0.85830   0.14381  -0.91885
#
#_symmetry_space_group_name_H-M  P -4 2 C
#_symmetry_Int_Tables_number  112
#
#   Coordination Sequence :
#
# PCOD1500279 B2O3            R =  0.0020  112
#   4
#   4  4  4  8
#    3   6  12  19  27  33  41   0   0   0
#    3   6  11  15  24  34  39   0   0   0
#    3   6  10  16  22  32  46   0   0   0
#    3   6  12  18  25  32  39   0   0   0
#
#_framework_density   10.42
#
