data_PCOD6100103
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB20O33       PCOD6100103 R =  0.0082
Probable space group: P -3
;
_chemical_formula_sum  "Al B20 O33"
_cell_formula_units_Z    1
_cell_length_a         11.8507
_cell_length_b         11.8507
_cell_length_c         16.8617
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2050.80
_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      0.00697   0.01021   0.50519
B2     -0.04073  -0.25915   0.44456
B3      0.25960   0.24183   0.42583
B4     -0.22278   0.03788   0.43571
B5      0.03825   0.27531  -0.43751
B6     -0.24787  -0.22469  -0.43073
B7      0.23720  -0.01950  -0.43283
B8     -0.01400   0.40057  -0.54659
B9     -0.38368  -0.41229  -0.53256
B10      0.41777   0.03104  -0.54275
B11      0.01260  -0.39525   0.54401
B12      0.38783   0.42128   0.53855
B13     -0.40388  -0.00594   0.54006
B14      0.20008  -0.23593  -0.35830
B15      0.23810   0.43633  -0.34861
B16     -0.42979  -0.19233  -0.35873
B17     -0.19129   0.23643   0.34959
B18     -0.24066  -0.43879   0.36080
B19      0.43614   0.20290   0.34884
B20      0.33880  -0.32618  -0.29119
B21     -0.32962   0.33225   0.29169
O1     -0.00340  -0.12921   0.44356
O2      0.14006   0.13207   0.43691
O3     -0.12167   0.01257   0.43919
O4      0.01698   0.15024   0.56564
O5     -0.12724  -0.11353   0.57188
O6      0.13632   0.00638   0.56988
O7     -0.02830  -0.31363   0.51365
O8     -0.12128  -0.34080   0.38632
O9      0.30222   0.33625   0.48344
O10      0.34881   0.23889   0.37500
O11     -0.28413   0.03710   0.50507
O12     -0.22346   0.11332   0.37409
O13      0.02837   0.32505  -0.50923
O14      0.11479   0.36183  -0.37954
O15     -0.28737  -0.29984  -0.49811
O16     -0.34319  -0.23143  -0.38116
O17      0.30611   0.00422  -0.50238
O18      0.23349  -0.11240  -0.38229
O19     -0.10605   0.34136  -0.60512
O20     -0.00627   0.50278  -0.50377
O21     -0.34888  -0.45951  -0.59691
O22     -0.48680  -0.49534  -0.48548
O23      0.45407   0.11716  -0.60494
O24      0.50675   0.00921  -0.50374
O25      0.11554  -0.34053   0.59608
O26      0.33947   0.44368   0.60721
O27     -0.44403  -0.10544   0.59410
O28      0.27963  -0.25391  -0.30674
O29      0.26453   0.54065  -0.30080
O30     -0.53004  -0.26881  -0.30784
O31     -0.28069   0.25014   0.30454
O32     -0.25154  -0.53970   0.31488
O33      0.53792   0.28189   0.29971
#
#_symmetry_space_group_name_H-M  P -3
#_symmetry_Int_Tables_number  147
#
#   Coordination Sequence :
#
# PCOD6100103 AlB20O33        R =  0.0082  147
#   5
#   1  6  6  6  2
#    6  12  12  18  18  30  42  36  48   0
#    3   9  13  15  21  24  33  42  38   0
#    3   6  11  17  20  25  30  35  48   0
#    3   6  11  15  20  26  25  36  41   0
#    3   6   9  18  24  24  30  27  42   0
#
#_framework_density   10.24
#
