data_PCOD1501055
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501055 R =  0.0009
Probable space group: P M C 21
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    2
_cell_length_a          6.6475
_cell_length_b          3.8655
_cell_length_c          4.7422
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           121.86
_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      0.30807   0.60188   0.76022
B2      0.68481   0.40617   0.25846
B3      0.30939   0.40382   0.26115
B4      0.68445   0.60483   0.75749
O1      0.22187   0.49665   0.51190
O2      0.49588   0.74882   0.75819
O3      0.22328   0.50558   1.01193
O4      0.49744   0.25810   0.26073
O5      0.77179   0.50944   0.50707
O6      0.77022   0.50271   0.00711
#
#_symmetry_space_group_name_H-M  P M C 21
#_symmetry_Int_Tables_number   26
#
#   Starting Wyckoff positions:
#
#    1     4c     0.3002   0.6284   0.7585
#
#   Coordination Sequence :
#
# PCOD1501055 B2O3            R =  0.0009   26
#   1
#   4
#    3   4   4   4   4   4   4   4   0   0
#
#_framework_density   32.83
#
