data_PCOD6101495
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB10O18       PCOD6101495 R =  0.0053
Probable space group: P 42/M
;
_chemical_formula_sum  "Al B10 O18"
_cell_formula_units_Z    2
_cell_length_a         15.3578
_cell_length_b         15.3578
_cell_length_c          7.6073
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1794.26
_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     -0.00316   0.00130   0.24521
Al2     -0.00146   0.00135   0.74507
B3     -0.05148   0.19836  -0.16859
B4      0.04415  -0.19766  -0.18424
B5     -0.19950  -0.05800   0.32779
B6      0.19554   0.04520   0.32014
B7      0.05162  -0.19537   0.16627
B8     -0.05742   0.20048   0.18048
B9      0.19655   0.04181   0.67392
B10     -0.19810  -0.06316   0.67223
B11     -0.01542  -0.33937   0.32238
B12      0.02022   0.34000   0.33533
B13      0.34085  -0.03155   0.82602
B14     -0.33921   0.01113   0.83082
B15      0.02323   0.34194  -0.32018
B16     -0.03305  -0.33990  -0.33309
B17     -0.33871   0.02062   0.17646
B18      0.34353  -0.02248   0.17460
B19      0.00031   0.49928   0.18125
B20      0.50209  -0.00696   0.67949
B21     -0.00771   0.50132  -0.17687
B22      0.50004   0.01837   0.32660
O1      0.00168   0.00331   0.49519
O2     -0.12325  -0.02806   0.25521
O3      0.11752   0.02989   0.23772
O4      0.02665  -0.11887   0.24484
O5     -0.03158   0.12154   0.24742
O6     -0.00627  -0.00047  -0.00478
O7      0.11732   0.03527   0.75593
O8     -0.12046  -0.03277   0.73769
O9     -0.03628   0.12015   0.74954
O10      0.03190  -0.11754   0.73980
O11     -0.07764   0.20154   0.00411
O12     -0.01273   0.27200  -0.23455
O13      0.06921  -0.19763  -0.01068
O14     -0.00148  -0.26832  -0.24531
O15     -0.19825  -0.08788   0.49828
O16     -0.27766  -0.02783   0.26469
O17      0.19641   0.06155   0.49761
O18      0.27211   0.01944   0.24294
O19      0.03101  -0.27187   0.25014
O20     -0.02918   0.27563   0.25971
O21      0.26823   0.00197   0.74546
O22     -0.27461  -0.03317   0.74360
O23      0.00368  -0.42273   0.26869
O24     -0.04796  -0.33084   0.48965
O25      0.01769   0.42259   0.26655
O26      0.04670   0.33034   0.50688
O27      0.42166  -0.01589   0.75568
O28      0.33753  -0.05006   1.00296
O29     -0.42413  -0.00200   0.78021
O30     -0.32371   0.03684   1.00117
O31      0.00134   0.42468  -0.26751
O32     -0.01990  -0.42158  -0.26454
O33     -0.42360   0.01922   0.23286
O34      0.42417  -0.00635   0.24563
O35     -0.01346   0.49911   0.00307
O36      0.50534   0.01831   0.50652
#
#_symmetry_space_group_name_H-M  P 42/M
#_symmetry_Int_Tables_number   84
#
#   Coordination Sequence :
#
# PCOD6101495 AlB10O18        R =  0.0053   84
#   4
#   2  8  8  4
#    6  14  22  30  38  46  62  86   0   0
#    3   8  16  24  32  42  54  72   0   0
#    3   6  11  18  28  40  52  64   0   0
#    3   6   9  16  27  38  51  64   0   0
#
#_framework_density   12.26
#
