data_PCOD6100016
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB30O48       PCOD6100016 R =  0.0107
Probable space group: P M -3
;
_chemical_formula_sum  "Al B30 O48"
_cell_formula_units_Z    1
_cell_length_a         14.1485
_cell_length_b         14.1485
_cell_length_c         14.1485
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2832.27
_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      0.49574   0.50299   0.50161
B2      0.26496   0.51267   0.49291
B3     -0.27366   0.49771   0.50392
B4      0.49062   0.27250   0.50462
B5      0.49821  -0.26859   0.51452
B6      0.50765   0.49321   0.27159
B7      0.49536   0.50532  -0.26813
B8      0.50677   0.62790   0.14002
B9      0.49263  -0.63133   0.13487
B10      0.51139   0.63512  -0.13291
B11      0.50408  -0.62763  -0.13743
B12      0.13547   0.49741   0.63148
B13      0.13203   0.50424  -0.63593
B14     -0.13814   0.49643   0.63378
B15     -0.13724   0.50372  -0.62440
B16      0.62335   0.13959   0.49772
B17     -0.63348   0.13405   0.49962
B18      0.62873  -0.13346   0.49893
B19     -0.63039  -0.13543   0.49784
B20      0.00338   0.38647  -0.58506
B21     -0.00552  -0.37817  -0.59523
B22      0.00122   0.38006   0.60360
B23     -0.00290  -0.38600   0.59411
B24     -0.58976  -0.00057   0.37680
B25     -0.59699   0.00006  -0.38266
B26      0.59323   0.00117   0.37679
B27      0.59325   0.00298  -0.38484
B28      0.38087  -0.59154  -0.00397
B29     -0.38334  -0.58839   0.00216
B30      0.38958   0.59589   0.00246
B31     -0.37397   0.60011   0.00281
O1      0.36153   0.50899   0.49695
O2      0.48925   0.36913   0.50872
O3      0.49862   0.49537   0.36780
O4      0.62958   0.49654   0.50458
O5      0.50169   0.63678   0.49422
O6      0.49197   0.50992   0.63543
O7      0.21305   0.49476   0.57302
O8      0.21885   0.51297   0.40746
O9     -0.22355   0.49305   0.58707
O10     -0.22327   0.50125   0.42108
O11      0.57437   0.22362   0.49896
O12      0.40742   0.22232   0.50243
O13      0.57980  -0.21722   0.50269
O14      0.41381  -0.22175   0.50226
O15      0.51234   0.57668   0.22237
O16      0.49096   0.41119   0.22246
O17      0.50950   0.58679  -0.21731
O18      0.50339   0.42025  -0.22213
O19      0.42354   0.62414   0.08947
O20      0.58676   0.63555   0.08465
O21      0.41133  -0.62847   0.08109
O22      0.57488  -0.62301   0.08314
O23      0.43119   0.63282  -0.07758
O24      0.59463   0.63635  -0.08199
O25      0.42153  -0.62686  -0.08529
O26      0.58547  -0.62313  -0.08359
O27      0.08358   0.41553   0.64206
O28      0.08030   0.57783   0.62951
O29      0.08633   0.41886  -0.62450
O30      0.07437   0.58295  -0.63515
O31     -0.08352   0.41573   0.63595
O32     -0.08698   0.57937   0.62916
O33     -0.07963   0.42549  -0.61803
O34     -0.09076   0.58930  -0.62953
O35      0.62177   0.08544   0.41656
O36      0.62710   0.08730   0.58007
O37     -0.62171   0.08149   0.41835
O38     -0.63475   0.08293   0.58267
O39      0.62596  -0.08170   0.41641
O40      0.63179  -0.07928   0.58009
O41     -0.62168  -0.08425   0.41537
O42     -0.63292  -0.08255   0.57975
O43      0.00520   0.35937  -0.49156
O44     -0.00221  -0.35958  -0.49972
O45     -0.49830  -0.00035   0.34329
O46     -0.50162   0.00070  -0.36262
O47      0.35913  -0.49640  -0.00382
O48     -0.35400  -0.49533   0.00355
#
#_symmetry_space_group_name_H-M  P M -3
#_symmetry_Int_Tables_number  200
#
#   Coordination Sequence :
#
# PCOD6100016 AlB30O48        R =  0.0107  200
#   4
#   1  6 12 12
#    6  12  24  12   6   6  30  60 120   0
#    3   9  12  21  11  10  15  45  60   0
#    3   5   7  11  25  20  25  15  30   0
#    3   5   3  10  20  40  20  10  10   0
#
#_framework_density   10.95
#
