data_PCOD1501051
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501051 R =  0.0050
Probable space group: P M M 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    4
_cell_length_a          5.9219
_cell_length_b         10.4230
_cell_length_c          5.6786
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           350.51
_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      0.22003   0.69543   0.61718
B2      0.79349   0.31168   0.59879
B3      0.21305   0.31581   0.61300
B4      0.79536   0.69286   0.62882
B5      0.50342   0.63200   0.90616
B6      0.50401  -0.61842   0.88833
B7      0.22441   0.50738   0.35903
B8     -0.20303   0.50711   0.36035
O1      0.30282   0.68768   0.84288
O2      0.31504   0.61858   0.44725
O3      0.00589   0.74296   0.58795
O4      1.00573   0.26023   0.57816
O5      0.71321   0.38892   0.42124
O6      0.70162   0.32338   0.82023
O7      0.30375   0.39136   0.43862
O8      0.30070   0.32478   0.83648
O9      0.70181   0.69286   0.84952
O10      0.70288   0.61455   0.45978
O11      0.50877   0.50519   0.96995
O12      0.01032   0.51308   0.26641
#
#_symmetry_space_group_name_H-M  P M M 2
#_symmetry_Int_Tables_number   25
#
#   Starting Wyckoff positions:
#
#    1     4i     0.1972   0.6987   0.5578
#    2     2h     0.5000   0.6237   0.9233
#    3     2f     0.2242   0.5000   0.4132
#
#   Coordination Sequence :
#
# PCOD1501051 B2O3            R =  0.0050   25
#   3
#   4  2  2
#    3   5   6   6   5   5   6   5   5   0
#    3   6   6   4   6   6   4   6   6   0
#    3   4   4   5   6   5   5   6   5   0
#
#_framework_density   22.82
#
