data_PCOD6101099
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al2B14O27      PCOD6101099 R =  0.0108
Probable space group: P 4/M M M
;
_chemical_formula_sum  "Al2 B14 O27"
_cell_formula_units_Z    2
_cell_length_a         13.3114
_cell_length_b         13.3114
_cell_length_c         18.7981
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          3330.90
_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      0.37574   0.48687   0.01013
B2      0.63445   0.50609  -0.05206
B3      0.50788   0.36546  -0.04393
B4      0.50977   0.61818   0.01081
Al5      0.13756   0.50241  -0.00586
Al6     -0.14691   0.50638   0.00026
Al7      0.50359   0.14518   0.00017
Al8      0.49806  -0.13970  -0.00434
B9      0.30657   0.17235   0.09316
B10     -0.30764  -0.16476   0.09450
B11     -0.17487   0.31059   0.09388
B12      0.16719  -0.29861   0.08599
B13     -0.30303   0.17034  -0.09872
B14      0.30187  -0.17460  -0.09532
B15      0.16432   0.30389  -0.09985
B16     -0.16431  -0.30348  -0.10192
B17     -0.30365  -0.16857  -0.09759
B18      0.30424   0.16815  -0.09173
B19      0.16682  -0.30683  -0.10115
B20     -0.16904   0.30831  -0.09611
B21      0.30428  -0.16421   0.09377
B22     -0.30249   0.16738   0.09622
B23     -0.16800  -0.29641   0.09540
B24      0.16959   0.30948   0.09125
B25     -0.20523   0.00097   0.07058
B26      0.21043   0.00180   0.07236
B27     -0.00089  -0.20313   0.06459
B28     -0.00245   0.21571   0.06895
B29      0.21117  -0.00551  -0.07167
B30     -0.20754   0.00116  -0.07271
B31     -0.00159   0.20431  -0.07351
B32      0.00272  -0.20502  -0.07978
O1      0.42482   0.42665  -0.03859
O2      0.43467   0.56066   0.04059
O3      0.27996   0.51112  -0.01049
O4      0.59720   0.41053  -0.06306
O5      0.56045   0.57791  -0.04648
O6      0.71030   0.51400  -0.00245
O7      0.51112   0.28804   0.00446
O8      0.49092   0.71839   0.00197
O9     -0.00455   0.49733   0.00056
O10      0.14057   0.39778  -0.07447
O11      0.15075   0.40538   0.06781
O12      0.14185   0.60672   0.06332
O13      0.13250   0.60067  -0.07926
O14     -0.15808   0.40785   0.07289
O15     -0.15287   0.40279  -0.06921
O16     -0.14207   0.60405  -0.07333
O17     -0.14492   0.61019   0.06939
O18      0.49973   0.00280  -0.00640
O19      0.40205   0.14885   0.07109
O20      0.40240   0.15654  -0.07074
O21      0.60390   0.14880  -0.07154
O22      0.60433   0.13911   0.07180
O23      0.39702  -0.14632  -0.07556
O24      0.39628  -0.13639   0.06667
O25      0.59902  -0.14261   0.06727
O26      0.59982  -0.15087  -0.07490
O27      0.26277   0.26546   0.08463
O28      0.24182   0.09212   0.09989
O29     -0.26375  -0.25804   0.08819
O30     -0.24260  -0.08489   0.10157
O31     -0.26666   0.26379   0.08817
O32     -0.09131   0.24981   0.09730
O33      0.26110  -0.25600   0.07944
O34      0.08766  -0.23374   0.09598
O35     -0.26314   0.26547  -0.09266
O36     -0.23621   0.09140  -0.10200
O37      0.26158  -0.26938  -0.08821
O38      0.23534  -0.09588  -0.10291
O39      0.25705   0.26006  -0.08949
O40      0.08597   0.23651  -0.10529
O41     -0.25784  -0.26099  -0.09327
O42     -0.08424  -0.23905  -0.11138
O43     -0.24202  -0.08588  -0.10363
O44      0.24804   0.08217  -0.10034
O45      0.09230  -0.23559  -0.10918
O46     -0.08896   0.24340  -0.10155
O47      0.23940  -0.08542   0.10609
O48     -0.23207   0.09166   0.10018
O49     -0.08995  -0.22845   0.09709
O50      0.08716   0.24760   0.09794
O51     -0.18542  -0.00094  -0.00126
O52      0.19248  -0.00495   0.00035
O53     -0.00025  -0.18687  -0.00769
O54     -0.00098   0.18672  -0.00142
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Coordination Sequence :
#
# PCOD6101099 Al2B14O27       R =  0.0108  123
#   4
#   4  4 16  8
#    3   8  20  29  28  31  44  56  57   0
#    6  15  13  18  30  42  37  45  54   0
#    3   9  17  20  24  35  43  43  48   0
#    3   6  12  20  26  29  37  44  50   0
#
#_framework_density    9.61
#
