data_PCOD1501814
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501814 R =  0.0059
Probable space group: P -4 3 M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a          8.0918
_cell_length_b          8.0918
_cell_length_c          8.0918
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           529.83
_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      0.26494   0.23431   0.23418
B2      0.75141   0.75528   0.23562
B3      0.76442   0.23229   0.77481
B4      0.25827   0.74567   0.75674
B5      0.29328   0.27081  -0.07109
B6     -0.27170  -0.29148  -0.06647
B7     -0.27730   0.28721   0.07548
B8      0.27443  -0.28239   0.06476
B9     -0.04729   0.25667   0.25936
B10     -0.04933  -0.26904  -0.26376
B11      0.05808  -0.26074   0.26836
B12      0.07116   0.25749  -0.26697
B13      0.28364  -0.06639   0.26961
B14     -0.27239  -0.07098  -0.26583
B15      0.28536   0.05084  -0.27418
B16     -0.27152   0.06198   0.27216
O1      0.33026   0.29968   0.09191
O2      0.11550   0.29087   0.29034
O3      0.33153   0.09330   0.30089
O4      0.69298   0.67824   0.09655
O5      0.89695   0.70451   0.30629
O6      0.68213   0.89992   0.29032
O7      0.69662   0.30961   0.90945
O8      0.90731   0.29137   0.70565
O9      0.69028   0.09287   0.71279
O10      0.31176   0.68047   0.90376
O11      0.11002   0.69236   0.69338
O12      0.32668   0.88897   0.69713
O13      0.15018   0.33384  -0.13723
O14      0.36173   0.13560  -0.14805
O15     -0.12377  -0.34487  -0.13114
O16     -0.34801  -0.15982  -0.14234
O17     -0.13289   0.34583   0.14328
O18     -0.35043   0.15528   0.15396
O19      0.13002  -0.33759   0.13487
O20      0.35238  -0.15091   0.13955
O21     -0.11679   0.11382   0.31951
O22     -0.12423  -0.12962  -0.32527
O23      0.13570  -0.12321   0.33099
O24      0.13846   0.11488  -0.33043
#
#_symmetry_space_group_name_H-M  P -4 3 M
#_symmetry_Int_Tables_number  215
#
#   Starting Wyckoff positions:
#
#    1     4e     0.2503   0.2503   0.2503
#    2    12i     0.2756   0.2756  -0.0494
#
#   Coordination Sequence :
#
# PCOD1501814 B2O3            R =  0.0059  215
#   2
#   4 12
#    3   6   3   3   0   0   0   0   0   0
#    3   4   6   2   0   0   0   0   0   0
#
#_framework_density   30.20
#
