data_PCOD1500644
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500644 R =  0.0047
Probable space group: P M C 21
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         18.9100
_cell_length_b          7.0644
_cell_length_c         13.1671
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1758.98
_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      0.57327   0.49154   0.47078
B2      0.42320   0.49588   0.97618
B3      0.56592   0.49646   0.98785
B4      0.43021   0.50187   0.49004
B5      0.37917   0.16863   0.54708
B6     -0.38588  -0.16482   1.04882
B7      0.37623  -0.17369   1.04979
B8     -0.38093   0.16402   0.54870
B9     -0.43116  -0.17046   1.24176
B10      0.42686   0.16014   1.74024
B11     -0.42910   0.18455   1.74183
B12      0.42642  -0.19467   1.24150
B13      0.38370  -0.15847   1.43515
B14     -0.38417   0.15950   1.93483
B15      0.38063   0.14692   1.93255
B16     -0.38339  -0.15789   1.43339
O1      0.50072   0.48530   0.46755
O2      0.60984   0.33041   0.49651
O3      0.60668   0.66411   0.47305
O4      0.49527   0.50521   0.96470
O5      0.38584   0.65537   1.00179
O6      0.39081   0.32194   0.97573
O7      0.60236   0.66067   1.00631
O8      0.60067   0.32586   0.98446
O9      0.38979   0.34226   0.50253
O10      0.39815   0.67592   0.48589
O11      0.39141   0.15165   0.64943
O12      0.38147   0.00914   0.48749
O13     -0.39654  -0.14224   1.15135
O14     -0.38243  -0.00741   0.98800
O15      0.39148  -0.16278   1.15165
O16      0.37619  -0.01123   0.99262
O17     -0.39403   0.16190   0.65136
O18     -0.37904  -0.00428   0.49691
O19     -0.39843  -0.13068   1.33231
O20     -0.50152  -0.21874   1.24067
O21      0.39172   0.12786   1.82986
O22      0.49839   0.19246   1.74175
O23     -0.39396   0.15366   1.83149
O24      0.39313  -0.15501   1.33166
#
#_symmetry_space_group_name_H-M  P M C 21
#_symmetry_Int_Tables_number   26
#
#   Coordination Sequence :
#
# PCOD1500644 B2O3            R =  0.0047   26
#   3
#   4  8  4
#    3   6  10  14  20  24  26  34  40  42
#    3   6  11  17  21  24  30  35  38  43
#    3   6  10  14  20  26  30  34  38  44
#
#_framework_density    9.10
#
