data_PCOD1501827
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501827 R =  0.0062
Probable space group: P M -3 M                            
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    4
_cell_length_a          7.4414
_cell_length_b          7.4414
_cell_length_c          7.4414
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           412.07
_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      0.17400   0.17167   0.16420
B2      0.84807   0.83057   0.14978
B3      0.84913   0.17366   0.82107
B4      0.17899   0.84572   0.82464
B5      0.17665   0.17583   0.83188
B6      0.85039   0.84139   0.82053
B7      0.17570   0.84216   0.15806
B8      0.84778   0.16349   0.15216
O1      0.00705   0.22739   0.22039
O2      0.23142   0.00590   0.22270
O3      0.23195   0.23081  -0.00066
O4      1.01272   0.77401   0.21179
O5      0.78974   0.99663   0.20658
O6      0.79096   0.77585  -0.01717
O7      1.01445   0.23582   0.76684
O8      0.79337   0.00735   0.76299
O9      0.79059   0.22717   0.98848
O10      0.01634   0.78408   0.76247
O11      0.23614   1.01237   0.76923
O12      0.23652   0.78989   0.99124
#
#_symmetry_space_group_name_H-M  P M -3 M                            
#_symmetry_Int_Tables_number  221
#
#   Coordination Sequence :
#
# PCOD1501827 B2O3            R =  0.0062  221
#   1
#   8
#    3   3   1   0   0   0   0   0   0   0
#
#_framework_density   19.41
#
