data_PCOD1501256
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501256 R =  0.0028
Probable space group: P 42/N M C
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a          6.7123
_cell_length_b          6.7123
_cell_length_c         16.1177
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           726.18
_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      0.26190   0.56117   0.32299
B2      0.25399   0.93368   0.33214
B3      0.94362   0.26327   0.83361
B4      0.56837   0.25986   0.82126
B5      0.74785   0.06444   0.65851
B6      0.75271   0.43458   0.67172
B7      0.06789   0.73767   0.15851
B8      0.43564   0.75420   0.16511
B9      0.57034  -0.53608   0.24937
B10     -0.07344   0.98931   0.26111
B11      1.01481   0.57612  -0.23864
B12     -0.53111  -0.06170  -0.24821
B13     -0.53528   0.57484  -0.24555
B14      1.01646  -0.04986  -0.24961
B15     -0.05857  -0.53275   0.24966
B16      0.55774   1.03654   0.25206
O1      0.28293   0.74335   0.36061
O2      0.42616   0.44446   0.30900
O3      0.07538   0.48045   0.31363
O4      0.06434   1.00685   0.32363
O5      0.41463   1.05068   0.31239
O6      0.75034   0.24042   0.85924
O7      1.02399   0.45085   0.82858
O8      1.05003   0.10317   0.80488
O9      0.45687   0.09166   0.80765
O10      0.47639   0.44250   0.81908
O11      0.72945   0.25678   0.63080
O12      0.93359  -0.01182   0.67409
O13      0.58142  -0.04079   0.68134
O14      0.93963   0.50787   0.68761
O15      0.58794   0.55008   0.68735
O16      0.25572   0.74211   0.12517
O17     -0.01953   0.90990   0.18613
O18     -0.01877   0.55689   0.17499
O19      0.51841   0.93791   0.17940
O20      0.54065   0.58401   0.18175
O21      0.75649  -0.61312   0.26383
O22     -0.24951   1.09191   0.26847
O23      1.09233   0.76435  -0.23353
O24     -0.61845  -0.24146  -0.23100
#
#_symmetry_space_group_name_H-M  P 42/N M C
#_symmetry_Int_Tables_number  137
#
#   Starting Wyckoff positions:
#
#    1     8g     0.2500   0.5650   0.3510
#    2     8f     0.5625  -0.5625   0.2500
#
#   Coordination Sequence :
#
# PCOD1501256 B2O3            R =  0.0028  137
#   3
#   4  4  8
#    3   6   6   6   4   6   6   4   6   0
#    3   6   5   6   5   5   6   5   5   0
#    3   6   6   5   6   5   5   6   5   0
#
#_framework_density   22.03
#
