data_PCOD1500369
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1500369 R =  0.0004
Probable space group: P -3 1 C
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    4
_cell_length_a         11.8732
_cell_length_b         11.8732
_cell_length_c          4.7460
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           579.42
_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      0.52951   0.46208   0.24995
B2      0.52823   0.06580   0.24960
B3     -0.06716   0.46652   0.25207
B4      0.46769   0.53376   0.74965
B5      0.46813  -0.06764   0.74961
B6      0.06643   0.52999   0.75202
B7     -0.33375   0.33224   0.25869
B8      0.33302  -0.33424  -0.24896
O1      0.49707   0.49645   0.49977
O2      0.59747   0.39671   0.25005
O3      0.49827   0.49754  -0.00038
O4      0.49829  -0.00116   0.49916
O5      0.60189   0.19897   0.25032
O6      0.49920  -0.00053  -0.00082
O7     -0.00042   0.49498   0.50201
O8     -0.20052   0.40108   0.25137
O9     -0.00037   0.49826   0.00205
O10      0.40104   0.60045   0.74973
O11      0.39845  -0.20091   0.75123
O12      0.19969   0.59775   0.75255
#
#_symmetry_space_group_name_H-M  P -3 1 C
#_symmetry_Int_Tables_number  163
#
#   Coordination Sequence :
#
# PCOD1500369 B2O3            R =  0.0004  163
#   2
#   6  2
#    3   6  12  18  26  40  52  72   0   0
#    3   6  12  20  30  38  60  80   0   0
#
#_framework_density   13.81
#
