data_PCOD1502000
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
B2O3           PCOD1502000 R =  0.0045
Probable space group: C M M M
;
_chemical_formula_sum  "B2 O3"
_cell_formula_units_Z   10
_cell_length_a          7.9712
_cell_length_b         17.6495
_cell_length_c          6.2033
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           872.74
_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      0.34988  -0.00006   0.01440
B2      0.68084  -0.00007   0.02863
B3      0.83418   0.49784  -0.00180
B4      0.15716   0.49939  -0.00832
B5      0.29673   0.14049  -0.00161
B6     -0.29892  -0.13911   0.00797
B7     -0.30077   0.13792   0.00236
B8      0.30574  -0.14334   0.01303
B9      0.80185   0.63945  -0.01103
B10      0.19690   0.36301  -0.00053
B11      0.19444   0.64184  -0.01696
B12      0.79190   0.35629  -0.00181
B13     -0.00679   0.67314  -0.30762
B14     -0.00291  -0.65896  -0.30216
B15      0.00439   0.66166   0.29186
B16     -0.01481  -0.66335   0.29610
B17      0.49981   1.16260  -0.29915
B18      0.49763  -0.15204  -0.29690
B19      0.48531   1.16641   0.29722
B20      0.49811  -0.16768   0.30582
O1      0.51693   0.00032  -0.03796
O2      0.25645   0.06483  -0.00874
O3      0.26666  -0.06786   0.03387
O4      0.76680  -0.06751   0.02734
O5      0.76829   0.06692   0.02090
O6      0.74926   0.56535  -0.01561
O7      0.74527   0.43123  -0.00487
O8      0.99657   0.49810   0.07049
O9      0.25578   0.43598   0.01248
O10      0.23591   0.56718  -0.04611
O11      0.35560   0.17501  -0.18465
O12      0.33417   0.17304   0.19369
O13     -0.35293  -0.16267  -0.19110
O14     -0.35458  -0.17424   0.19212
O15     -0.34746   0.16415  -0.19708
O16     -0.36824   0.17174   0.18136
O17      0.35260  -0.16887  -0.18705
O18      0.35217  -0.18214   0.19529
O19      0.84234   0.67481  -0.20088
O20      0.85687   0.66935   0.18039
O21      0.14930   0.33623  -0.19938
O22      0.13127   0.32978   0.18084
O23      0.13809   0.68272  -0.19087
O24      0.15495   0.66663   0.18646
O25      0.85374   0.32504  -0.18851
O26      0.83555   0.32454   0.19225
O27      0.00172   0.63520  -0.50020
O28     -0.01373  -0.62908  -0.50587
O29      0.48946   1.13276  -0.50310
O30      0.49293  -0.12677  -0.50617
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Starting Wyckoff positions:
#
#    1     4g     0.3237   0.0000   0.0000
#    2     8p     0.2965   0.1470   0.0000
#    3     8n     0.0000   0.6354  -0.3215
#
#   Coordination Sequence :
#
# PCOD1502000 B2O3            R =  0.0045   65
#   3
#   4  8  8
#    3   6   4   8   8   4   8   8   4   0
#    3   5   7   8   6   6   8   6   6   0
#    3   5   6   7   8   7   6   7   7   0
#
#_framework_density   22.92
#
