data_PCOD1501060
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501060 R =  0.0055
Probable space group: P C C 2
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    6
_cell_length_a          9.0466
_cell_length_b          9.3274
_cell_length_c          6.5215
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           550.29
_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      0.63453   0.46944   0.05732
B2      0.37382   0.52463   0.05370
B3      0.63321   0.52027   0.55708
B4      0.37313   0.46250   0.55922
B5      0.40995   0.74695  -0.16193
B6     -0.39722  -0.75290  -0.15018
B7      0.39696  -0.76197   0.35406
B8     -0.40173   0.74421   0.33949
B9      0.66413   0.72376  -0.02396
B10     -0.65475  -0.73045  -0.01253
B11      0.65834  -0.72973   0.47830
B12     -0.65331   0.72042   0.47128
O1      0.50328   0.49643   0.15656
O2      0.69542   0.58080  -0.05180
O3      0.66688   0.33222  -0.00370
O4      0.34617   0.66064  -0.01651
O5      0.30551   0.41057  -0.04056
O6      0.50493   0.48535   0.65915
O7      0.65486   0.65832   0.49103
O8      0.69787   0.41103   0.44683
O9      0.31361   0.57691   0.45500
O10      0.33603   0.32602   0.49972
O11      0.55610   0.78418  -0.14474
O12      0.33378   0.78111  -0.33751
O13     -0.54430  -0.78657  -0.13283
O14     -0.32256  -0.78431  -0.32780
O15      0.54684  -0.78571   0.35978
O16      0.32112  -0.79115   0.17694
O17     -0.54982   0.77693   0.33978
O18     -0.31841   0.77789   0.17043
#
#_symmetry_space_group_name_H-M  P C C 2
#_symmetry_Int_Tables_number   27
#
#   Starting Wyckoff positions:
#
#    1     4e     0.6331   0.4736   0.0901
#    2     4e     0.3912   0.7327  -0.1842
#    3     4e     0.6678   0.7450  -0.0327
#
#   Coordination Sequence :
#
# PCOD1501060 B2O3            R =  0.0055   27
#   2
#   4  8
#    3   4   6   6   6   6   6   6   6   0
#    3   5   7   7   6   6   6   6   6   0
#
#_framework_density   21.81
#
