data_PCOD6101259
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al3B4O15       PCOD6101259 R =  0.0056
Probable space group: P 42/M C M
;
_chemical_formula_sum  "Al3 B4 O15"
_cell_formula_units_Z    4
_cell_length_a         15.4579
_cell_length_b         15.4579
_cell_length_c          7.5785
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1810.86
_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
Al1     -0.00461   0.49940   0.24672
Al2      0.49872  -0.00169   0.74684
Al3     -0.00478   0.49878   0.74691
Al4      0.49782  -0.00071   0.24735
B5     -0.12029   0.33756  -0.16900
B6      0.11146  -0.34018  -0.17624
B7     -0.33843  -0.11331   0.32101
B8      0.33642   0.11871   0.32800
B9      0.11446   0.33873   0.67357
B10     -0.12108  -0.33577   0.66997
B11      0.33497  -0.12009   0.16904
B12     -0.34084   0.11451   0.17715
B13      0.11346  -0.33905   0.17650
B14     -0.12123   0.33637   0.18179
B15      0.33623   0.11856   0.67351
B16     -0.33877  -0.11550   0.67342
B17     -0.12273  -0.33651   0.32673
B18      0.11440   0.33951   0.31928
B19     -0.34161   0.11548  -0.17841
B20      0.33424  -0.11940  -0.17927
Al21     -0.17345   0.00229   0.24941
Al22      0.17304  -0.00203   0.24890
Al23     -0.00140  -0.17248  -0.24940
Al24     -0.00104   0.17487  -0.24994
Al25      0.17147   0.00073  -0.25143
Al26     -0.17470   0.00178  -0.25079
Al27      0.00210   0.17384   0.24989
Al28     -0.00200  -0.17310   0.25050
O1     -0.00200   0.49377   0.49696
O2     -0.09356   0.41456   0.24708
O3      0.08073   0.41100   0.23587
O4      0.08348   0.58540   0.25138
O5     -0.08971   0.58805   0.25836
O6     -0.00706   0.50404  -0.00316
O7      0.49631  -0.00743   0.49724
O8      0.41137   0.08500   0.74224
O9      0.58603  -0.08819   0.75302
O10      0.50014   0.00458   0.99720
O11      0.41184  -0.08862   0.75752
O12      0.58545   0.08545   0.73742
O13      0.08098   0.41049   0.75670
O14     -0.08910   0.58799   0.73671
O15     -0.09353   0.41378   0.75431
O16      0.08374   0.58453   0.74468
O17      0.41089   0.08601   0.25425
O18      0.41159  -0.08812   0.23492
O19      0.58612  -0.08646   0.24175
O20      0.58507   0.08604   0.25906
O21     -0.14393   0.33681   0.00583
O22     -0.08580   0.26365  -0.24184
O23      0.13372  -0.34278  -0.00043
O24      0.08286  -0.26214  -0.24191
O25     -0.34204  -0.13572   0.49658
O26     -0.26025  -0.08494   0.25714
O27      0.33939   0.14610   0.50059
O28      0.25978   0.08465   0.26742
O29      0.13291   0.34567   0.49642
O30      0.08787   0.25983   0.73768
O31     -0.15108  -0.33783   0.49906
O32     -0.08912  -0.25852   0.73268
O33      0.33221  -0.14472  -0.00536
O34      0.26002  -0.08893   0.24381
O35     -0.34693   0.13247  -0.00037
O36     -0.26164   0.08815   0.23980
O37      0.08296  -0.26178   0.24139
O38     -0.08316   0.26256   0.24622
O39      0.25790   0.08773   0.73226
O40     -0.26147  -0.08533   0.73951
O41     -0.08977  -0.25895   0.26787
O42      0.09042   0.25922   0.25864
O43     -0.26288   0.08764  -0.24142
O44      0.25940  -0.08560  -0.24801
O45     -0.17431  -0.00469  -0.00076
O46     -0.08675   0.08916   0.23989
O47     -0.08703  -0.08489   0.25925
O48     -0.17422   0.00849   0.49921
O49      0.17735   0.00707  -0.00090
O50      0.08668   0.08534   0.25421
O51      0.08591  -0.08808   0.23119
O52      0.16774  -0.00833   0.49886
O53      0.08635  -0.08735  -0.23114
O54     -0.08719  -0.08446  -0.25867
O55     -0.01117  -0.17613   0.00046
O56      0.00741  -0.16974  -0.49949
O57      0.08397   0.08629  -0.25465
O58     -0.08928   0.08982  -0.24112
O59      0.00583   0.17603  -0.00005
O60     -0.00488   0.17337  -0.50012
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Coordination Sequence :
#
# PCOD6101259 Al3B4O15        R =  0.0056  132
#   3
#   4 16  8
#    6  12  18  32  50  68  86 104   0   0
#    3   9  21  34  50  68  86 112   0   0
#    6  16  28  40  52  68  94 128   0   0
#
#_framework_density   15.46
#
