data_PCOD1501076
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501076 R =  0.0053
Probable space group: C M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z    8
_cell_length_a         11.8295
_cell_length_b          7.2679
_cell_length_c          8.1596
_cell_angle_alpha     90.000
_cell_angle_beta     114.218
_cell_angle_gamma     90.000
_cell_volume           639.79
_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      0.19976   0.16615   0.26833
B2      0.19634   0.82129   0.27114
B3      0.69953   0.67541   0.25913
B4      0.68725   0.33762   0.24938
B5     -0.09491  -0.16353   0.39197
B6     -0.10315   0.17289   0.38492
B7      0.40506   0.32358   0.38497
B8      0.39754   0.65895   0.38269
B9     -0.10829  -0.15660   0.68801
B10     -0.10777   0.18649   0.68217
B11      0.39511   0.32607   0.68058
B12      0.39344   0.66570   0.68147
B13     -0.32639  -0.15633   0.51583
B14     -0.32999   0.19469   0.51713
B15      0.17077   0.31921   0.52557
B16      0.17026   0.66465   0.52925
O1      0.29413   0.26515   0.25390
O2      0.13563   0.23438   0.36169
O3      0.17260  -0.00678   0.19571
O4      0.28534   0.71325   0.25261
O5      0.13438   0.75774   0.36953
O6      0.66095   0.50970   0.17368
O7      0.80525   0.75326   0.25958
O8      0.63996   0.75378   0.35475
O9      0.78974   0.24395   0.25612
O10      0.62788   0.28341   0.35469
O11     -0.05912   0.00635   0.35650
O12     -0.06192  -0.21525   0.56748
O13     -0.06261   0.23695   0.55785
O14      0.44754   0.49391   0.36371
O15      0.43696   0.26085   0.55749
O16      0.43062   0.72910   0.55261
O17     -0.07449   0.01629   0.76086
O18     -0.22459  -0.21743   0.66156
O19     -0.22296   0.25328   0.65589
O20      0.43632   0.49586   0.75505
O21      0.28013   0.26804   0.66367
O22      0.27850   0.71854   0.66918
O23     -0.36963   0.01790   0.52023
O24      0.12434   0.49152   0.53025
#
#_symmetry_space_group_name_H-M  C M
#_symmetry_Int_Tables_number    8
#
#   Starting Wyckoff positions:
#
#    1     4b     0.1730   0.1596   0.2495
#    2     4b    -0.0859  -0.1821   0.4005
#    3     4b    -0.1027  -0.1809   0.6634
#    4     4b    -0.3191  -0.1607   0.5313
#
#   Coordination Sequence :
#
# PCOD1501076 B2O3            R =  0.0053    8
#   3
#   4  8  4
#    3   5   5   3   3   5   5   3   3   0
#    3   4   4   5   5   3   3   5   5   0
#    3   3   2   3   5   5   3   3   5   0
#
#_framework_density   25.01
#
