data_PCOD6100293
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB12O21       PCOD6100293 R =  0.0090
Probable space group: P 3 C 1
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_chemical_formula_sum  "Al B12 O21"
_cell_formula_units_Z    2
_cell_length_a         12.7762
_cell_length_b         12.7762
_cell_length_c         13.4791
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1905.45
_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      0.32134   0.65005   0.42138
Al2      0.33795   0.67204   0.92280
B3      0.42954   0.52399   0.55727
B4     -0.54686  -0.11809   0.56345
B5      0.09921  -0.44770   0.57061
B6     -0.53332  -0.43140   1.05918
B7      0.11144   0.54199   1.06843
B8      0.44085  -0.09231   1.06200
B9      0.09826   0.73672   1.04020
B10     -0.73946  -0.63435   1.04141
B11      0.64053  -0.08889   1.03955
B12     -0.74100  -0.10602   1.54267
B13      0.62925   0.73212   1.54000
B14      0.10081  -0.64852   1.54469
B15     -0.90745  -0.64505   1.16436
B16      0.63750  -0.25889   1.15994
B17      0.26281   0.90295   1.16267
B18      0.64136   0.90403   1.66085
B19      0.26729  -0.65111   1.66254
B20     -0.90626  -0.26958   1.66360
B21      0.58184   0.73775   1.34798
B22     -0.74604  -0.16175   1.34951
B23      0.14111  -0.60783   1.35025
B24     -0.73261  -0.58555   1.84909
B25      0.15639   0.75010   1.84981
B26      0.59001  -0.14809   1.84666
O1      0.35223   0.54756   0.50357
O2      0.18633   0.61888   0.50136
O3      0.45796   0.68409   0.34247
O4      0.42241   0.78341   0.50410
O5      0.22016   0.51451   0.34097
O6      0.28939   0.75312   0.34107
O7      0.20993   0.57060   1.00973
O8      0.37432   0.80836   1.00289
O9      0.23039   0.70081   0.84601
O10      0.44618   0.64316   0.99883
O11      0.46812   0.77282   0.83723
O12      0.30203   0.53503   0.84317
O13      0.54563   0.61747   0.57123
O14      0.37906   0.43035   0.62416
O15     -0.63141  -0.08354   0.58049
O16     -0.44786  -0.07602   0.62451
O17      0.07322  -0.56509   0.58322
O18      0.07213  -0.38317   0.63728
O19     -0.62788  -0.54630   1.07528
O20     -0.44043  -0.37419   1.12629
O21      0.07186   0.62414   1.07353
O22      0.07609   0.44928   1.13553
O23      0.56098  -0.05501   1.07609
O24      0.37712  -0.06436   1.12885
O25      0.16650   0.83350   1.10143
O26      0.10845   0.75618   0.93939
O27     -0.83677  -0.67147   1.10411
O28     -0.75735  -0.64076   0.94031
O29      0.66325  -0.16313   1.09854
O30      0.63940  -0.10504   0.93833
O31     -0.84248  -0.17556   1.59867
O32     -0.75272  -0.11865   1.44104
O33      0.66341   0.82642   1.60551
O34      0.63475   0.75518   1.43980
O35      0.16903  -0.68068   1.60257
O36      0.10493  -0.65706   1.44305
O37     -0.91154  -0.66956   1.26437
O38      0.64553  -0.24050   1.26103
O39      0.24487   0.89163   1.26382
O40      0.65528   0.90535   1.76217
O41      0.25253  -0.64997   1.76366
O42     -0.89710  -0.24339   1.76335
#
#_symmetry_space_group_name_H-M  P 3 C 1
#_symmetry_Int_Tables_number  158
#
#   Coordination Sequence :
#
# PCOD6100293 AlB12O21        R =  0.0090  158
#   5
#   2  6  6  6  6
#    6   9   9   8   9   9   8   9   9   0
#    3   8   8  12   8   7  12   7   7   0
#    3   5  10  13   9   8  12   6   8   0
#    3   6  12  10  10   9   7  10   9   0
#    3   8  11   9  10   9   7  10   9   0
#
#_framework_density   13.65
#
