data_PCOD6100851
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100851 R =  0.0109
Probable space group: P 42 C M
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_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         16.3316
_cell_length_b         16.3316
_cell_length_c          7.6087
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2029.40
_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      0.50314   0.50000   0.90803
Al2      0.50074   0.50117   0.40781
B3      0.56456   0.32822   0.39630
B4     -0.56841  -0.32841   0.40287
B5     -0.32151   0.55919   0.90583
B6      0.32847  -0.56008   0.91012
B7      0.57074  -0.32843   0.90524
B8     -0.56391   0.32806   0.91198
B9     -0.32579  -0.56103   0.39923
B10      0.32469   0.55897   0.39215
B11     -0.57191   0.17009   1.00353
B12      0.56925  -0.16631   0.97903
B13     -0.16697  -0.56721   1.49089
B14      0.16585   0.56670   1.47610
B15     -0.56909  -0.16770   1.48020
B16      0.56590   0.17129   1.50079
B17     -0.16453   0.57083   0.99101
B18      0.16890  -0.56185   0.99281
B19     -0.08155  -0.48410   0.72431
B20      0.08143   0.48051   0.71704
B21      0.48538  -0.08216   1.21754
B22     -0.50864   0.08409   1.26109
B23     -0.08237   0.49096   1.22802
B24      0.08026  -0.47575   1.21385
B25      0.49576   0.08551   0.74986
B26     -0.48308  -0.07984   0.71163
O1      0.50072   0.49927   0.65798
O2      0.61964   0.49861   0.90519
O3      0.49985   0.38352   0.91143
O4      0.38644   0.50123   0.91142
O5      0.50668   0.61657   0.90528
O6      0.50331   0.50183   1.15821
O7      0.50195   0.38461   0.40537
O8      0.38407   0.49934   0.40619
O9      0.49634   0.61757   0.41002
O10      0.61739   0.50119   0.41155
O11      0.55615   0.25427   0.47991
O12      0.64211   0.36126   0.38279
O13     -0.55977  -0.25115   0.47132
O14     -0.64578  -0.36186   0.39120
O15     -0.24431   0.54536   0.96978
O16     -0.35154   0.63816   0.90402
O17      0.25126  -0.54624   0.97449
O18      0.35829  -0.63912   0.90701
O19      0.55971  -0.24979   0.96443
O20     -0.55328   0.25168   0.98372
O21     -0.24949  -0.55299   0.47236
O22      0.24647   0.54524   0.45070
O23     -0.55991   0.13339   1.16443
O24     -0.56134   0.11974   0.86021
O25      0.54333  -0.12739   1.12951
O26      0.56751  -0.12037   0.82719
O27     -0.12020  -0.56301   1.34070
O28     -0.13111  -0.54133   1.64498
O29      0.11763   0.57750   1.32918
O30      0.12712   0.53584   1.62251
O31     -0.56770  -0.12375   1.32586
O32     -0.54050  -0.12682   1.62595
O33      0.55178   0.12152   1.35786
O34      0.54805   0.13686   1.66154
O35     -0.12841   0.55118   1.14898
O36     -0.11597   0.56907   0.84311
O37      0.12982  -0.53502   1.14222
O38      0.12211  -0.56485   0.84218
O39     -0.00015  -0.50320   0.74269
O40      0.49353   0.00118   1.23259
O41      0.00019   0.50358   1.24613
O42      0.50299   0.00227   0.73441
#
#_symmetry_space_group_name_H-M  P 42 C M
#_symmetry_Int_Tables_number  101
#
#   Coordination Sequence :
#
# PCOD6100851 AlB12O21        R =  0.0109  101
#   4
#   2  8  8  8
#    6  14  26  34  46  54  74 102   0   0
#    3   7  18  27  36  49  65  91   0   0
#    3   6  12  19  32  46  61  78   0   0
#    3   6  10  18  30  45  62  77   0   0
#
#_framework_density   12.81
#
