data_PCOD1501274
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501274 R =  0.0030
Probable space group: I 4/M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   12
_cell_length_a          8.1660
_cell_length_b          8.1660
_cell_length_c         12.3882
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           826.09
_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     -0.00564   0.30804   0.70064
B2     -0.00854   0.68617   0.70216
B3      0.68875   0.01817   0.69933
B4      0.30929  -0.00349   0.70379
B5     -0.00583   0.31404   0.29794
B6      0.00372   0.69070   0.30029
B7      0.31042  -0.01234   0.30446
B8      0.68874  -0.00287   0.29555
B9      0.49752   0.80837   0.20179
B10      0.49693   0.17908   0.20343
B11      0.18430   0.50377   0.20038
B12      0.81210   0.50294   0.20250
B13      0.50727   0.82218   0.79894
B14      0.50004   0.18898   0.79993
B15      0.80840   0.50124   0.79963
B16      0.17828   0.48950   0.79877
B17     -0.14994   0.51591   0.00111
B18      0.15716   0.51540  -0.00017
B19      0.53979  -0.15846   0.00102
B20      0.52408   0.14620   0.00177
B21      0.33702   0.00737   0.50337
B22      0.64607   0.01571   0.49775
B23      0.00664   0.34808   0.50015
B24      0.01444   0.65625   0.50152
O1      0.14107   0.34325   0.74958
O2     -0.00832   0.26105   0.59440
O3     -0.14821   0.35814   0.74911
O4      0.13468   0.63247   0.74818
O5     -0.00951   0.73835   0.59696
O6     -0.15412   0.64808   0.75171
O7      0.64555   0.16380   0.74690
O8      0.73305   0.01580   0.59259
O9      0.64903  -0.12539   0.75057
O10      0.35714   0.14105   0.75097
O11      0.25418  -0.00308   0.59924
O12      0.35967  -0.14809   0.74953
O13      0.13737   0.35970   0.24822
O14     -0.00275   0.26562   0.40387
O15     -0.15204   0.35608   0.25072
O16      0.14823   0.64912   0.25076
O17      0.00464   0.74061   0.40596
O18     -0.14110   0.64535   0.25270
O19      0.36123   0.13406   0.26173
O20      0.25389  -0.01798   0.40861
O21      0.35340  -0.15554   0.25381
O22      0.64903   0.13965   0.24297
O23      0.73087   0.00275   0.40248
O24      0.64292  -0.14900   0.24974
O25      0.49488   0.76483   0.09500
O26      0.48004   0.22000   0.09675
O27      0.23990   0.50298   0.09587
O28      0.76497   0.50665   0.09641
O29      0.51012   0.76764   0.90356
O30      0.50140   0.22999   0.90711
O31      0.76458   0.49774   0.90647
O32      0.23486   0.49080   0.90300
O33      0.00369   0.58366  -0.00015
O34      0.60189  -0.00241   0.00320
O35      0.48971   0.07697   0.49863
O36      0.07696   0.50039   0.50289
#
#_symmetry_space_group_name_H-M  I 4/M M M
#_symmetry_Int_Tables_number  139
#
#   Starting Wyckoff positions:
#
#    1    16n     0.0000   0.2875   0.6971
#    2     8j    -0.1611   0.5000   0.0000
#
#   Coordination Sequence :
#
# PCOD1501274 B2O3            R =  0.0030  139
#   2
#  16  8
#    3   5   5   4   4   4   4   4   4   0
#    3   6   4   4   4   4   4   4   4   0
#
#_framework_density   29.05
#
