data_PCOD1501111
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1501111 R =  0.0040
Probable space group: P -4 21 M
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a         12.9413
_cell_length_b         12.9413
_cell_length_c          4.4788
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           750.09
_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      0.25023   0.07112   0.28441
B2      0.76175   0.92284   0.28035
B3      0.08868   0.75120   0.70122
B4      0.91851   0.24705   0.73678
B5      0.25327   0.56789   0.70287
B6      0.75757   0.40659   0.69382
B7      0.41025   0.24582   0.30003
B8      0.58927   0.74277   0.28908
B9      0.07367   0.56329  -0.11261
B10     -0.06728   0.43197  -0.09231
B11      0.57598  -0.06617   0.12611
B12      0.43227   0.06138   0.11611
B13      0.34574   0.29555  -0.20067
B14     -0.34510  -0.29785  -0.20179
B15      0.28452  -0.34924   0.19777
B16     -0.28684   0.33030   0.18853
B17      0.15756   0.79348   0.20469
B18      0.84803   0.19741   0.22124
B19      0.21482   0.15416  -0.20127
B20      0.79255   0.84483  -0.20327
O1      0.33765   0.02122   0.18919
O2      0.19009   0.12391   0.08400
O3      0.23081   0.08003   0.58407
O4      0.82442   0.87420   0.07669
O5      0.67307   0.97038   0.18587
O6      0.78563   0.91824   0.57753
O7      0.07973   0.78466   0.41158
O8      0.04557   0.65853   0.78164
O9      0.13253   0.81403   0.91256
O10      0.91794   0.22438   0.43810
O11      0.88537   0.17534   0.94102
O12      0.96732   0.33474   0.83527
O13      0.27799   0.57329   0.40562
O14      0.16410   0.51935   0.79029
O15      0.30700   0.62638   0.90618
O16      0.73213   0.40586   0.39677
O17      0.83976   0.46397   0.79332
O18      0.69464   0.35841   0.89772
O19      0.46090   0.15759   0.21388
O20      0.37667   0.31444   0.08711
O21      0.42113   0.28064   0.58827
O22      0.54764   0.83483   0.19768
O23      0.62567   0.67382   0.08163
O24      0.58050   0.71316   0.58215
O25      0.00049   0.50282   0.02406
O26      0.50553  -0.00205  -0.00800
O27      0.24981   0.25288  -0.24817
O28     -0.25121  -0.25063  -0.24250
O29      0.25141  -0.25144   0.26650
O30     -0.25185   0.23225   0.24620
#
#_symmetry_space_group_name_H-M  P -4 21 M
#_symmetry_Int_Tables_number  113
#
#   Starting Wyckoff positions:
#
#    1     8f     0.2354   0.0722   0.2646
#    2     4e     0.0678   0.5678  -0.0772
#    3     8f     0.3529   0.2968  -0.1977
#
#   Coordination Sequence :
#
# PCOD1501111 B2O3            R =  0.0040  113
#   2
#  12  8
#    3   6   8  10  10  10  10   0   0   0
#    3   6   6  10  12  10  10   0   0   0
#
#_framework_density   26.66
#
