data_PCOD1502154
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502154 R =  0.0058
Probable space group: P 42 M C
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_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a          8.1536
_cell_length_b          8.1536
_cell_length_c         12.8608
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           855.01
_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      0.34119  -0.00533   0.41723
B2      0.66074  -0.00423   0.39806
B3     -0.01940   0.33763   0.90916
B4      0.00957   0.65772   0.91252
B5      0.15319  -0.19563   0.50084
B6     -0.16249   0.17607   0.50079
B7      0.17241   0.15465   1.00203
B8     -0.17451  -0.15681   1.00594
B9      0.15424   0.19212   0.50541
B10     -0.16058  -0.18453   0.50344
B11      0.18440  -0.15576   1.01083
B12     -0.20475   0.16579   1.00901
B13     -0.14759  -0.34207   1.16437
B14      0.14268   0.35151   1.15253
B15      0.33743  -0.14920   1.65116
B16     -0.35197   0.13845   1.65796
B17     -0.15687   0.34195   1.16390
B18      0.14843  -0.33968   1.17141
B19      0.34113   0.15657   1.65710
B20     -0.35257  -0.16085   1.65759
O1      0.49649  -0.00270   0.37646
O2      0.25885  -0.15231   0.42203
O3      0.25220   0.13684   0.42583
O4      0.74141   0.14071   0.41600
O5      0.73927  -0.14904   0.42021
O6      0.01009   0.49578   0.94111
O7      0.11021   0.22965   0.91492
O8     -0.17214   0.27323   0.92941
O9     -0.13461   0.74361   0.92372
O10      0.15273   0.74432   0.92733
O11     -0.00157  -0.13026   0.50130
O12      0.21998  -0.23247   0.59611
O13     -0.00588   0.23228   0.48520
O14     -0.23660   0.20794   0.59440
O15      0.23863   0.00076   0.99226
O16      0.22145   0.24873   1.08474
O17     -0.22095   0.00224   0.98767
O18     -0.21479  -0.22690   1.09942
O19      0.22993   0.23841   0.59615
O20     -0.23508  -0.22928   0.59499
O21      0.21579  -0.22601   1.10562
O22     -0.23875   0.22634   1.10620
O23     -0.00292  -0.30984   1.21453
O24     -0.21025  -0.49837   1.16511
O25     -0.00183   0.30653   1.19894
O26      0.20800   0.50297   1.17277
O27      0.30405   0.00226   1.69228
O28      0.48980  -0.21938   1.65986
O29     -0.32216  -0.01135   1.70280
O30     -0.50184   0.21321   1.66883
#
#_symmetry_space_group_name_H-M  P 42 M C
#_symmetry_Int_Tables_number  105
#
#   Starting Wyckoff positions:
#
#    1     4d     0.3411   0.0000   0.4277
#    2     8f     0.1511  -0.1723   0.5078
#    3     8f    -0.1354  -0.3342   1.1607
#
#   Coordination Sequence :
#
# PCOD1502154 B2O3            R =  0.0058  105
#   3
#   4  8  8
#    3   6   7   6   5   4   5   6   5   0
#    3   6   7   5   5   6   5   4   5   0
#    3   5   6   6   6   5   5   6   5   0
#
#_framework_density   23.39
#
