data_PCOD6100157
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB24O39       PCOD6100157 R =  0.0109
Probable space group: P 3 1 2
;
_chemical_formula_sum  "Al B24 O39"
_cell_formula_units_Z    1
_cell_length_a         14.6869
_cell_length_b         14.6869
_cell_length_c         14.6705
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2740.56
_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      0.67122   0.33069  -0.00156
B2      0.48324   0.30947   0.13218
B3     -0.32271   0.16101   0.12818
B4     -0.17680  -0.49477   0.14110
B5     -0.31460  -0.48239  -0.12603
B6     -0.16131   0.32388  -0.14011
B7      0.48468   0.17332  -0.13897
B8     -0.20658   0.13826  -0.07860
B9     -0.13085  -0.33262  -0.08182
B10      0.33580   0.20620  -0.07743
B11     -0.13415   0.20849   0.08625
B12      0.33510   0.12610   0.08528
B13     -0.21502  -0.34611   0.07924
B14     -0.46828  -0.44058  -0.10940
B15      0.43865  -0.02242  -0.11339
B16      0.02874   0.46945  -0.11415
B17      0.43038   0.45806   0.10794
B18      0.01911  -0.43712   0.11700
B19     -0.46858  -0.03495   0.10977
B20      0.35589   0.39819  -0.05367
B21     -0.40093  -0.03253  -0.05630
B22      0.03208  -0.36451  -0.05119
B23     -0.40723  -0.36700   0.05295
B24      0.02964   0.40404   0.05408
B25      0.36238  -0.03978   0.05246
O1      0.56129   0.31939   0.07449
O2      0.57220   0.24331  -0.09066
O3      0.66141   0.20947   0.05429
O4      0.78266   0.34630  -0.07766
O5      0.77053   0.41692   0.08799
O6      0.67752   0.45042  -0.05724
O7      0.39989   0.20847   0.14149
O8      0.46310   0.39104   0.14078
O9     -0.21969   0.18569   0.14034
O10     -0.40189   0.06100   0.14964
O11     -0.20182  -0.41672   0.13083
O12     -0.07404  -0.46519   0.16193
O13     -0.21522  -0.39635  -0.13678
O14     -0.40037  -0.47129  -0.14410
O15     -0.17887   0.22243  -0.13579
O16     -0.06200   0.40443  -0.16158
O17      0.39863   0.18709  -0.13480
O18      0.46810   0.07344  -0.15302
O19     -0.15545   0.15678   0.00380
O20     -0.30618   0.05224  -0.08161
O21     -0.15496  -0.30696   0.00177
O22     -0.04226  -0.34206  -0.08421
O23      0.30732   0.15263   0.00404
O24      0.33905   0.30129  -0.08085
O25     -0.04709   0.30766   0.08547
O26      0.34244   0.03629   0.08529
O27     -0.30977  -0.34834   0.08054
O28     -0.42723  -0.36855  -0.03908
O29     -0.57294  -0.51614  -0.10403
O30      0.37111  -0.04814  -0.04028
O31      0.51434  -0.05150  -0.11005
O32      0.04395   0.42332  -0.03816
O33      0.05530   0.57302  -0.10508
O34      0.35733   0.41771   0.03853
O35      0.50739   0.56250   0.10397
O36      0.03864  -0.37362   0.04148
O37      0.04883  -0.51218   0.10931
O38     -0.42466  -0.05568   0.03487
O39     -0.57336  -0.06300   0.10406
#
#_symmetry_space_group_name_H-M  P 3 1 2
#_symmetry_Int_Tables_number  149
#
#   Coordination Sequence :
#
# PCOD6100157 AlB24O39        R =  0.0109  149
#   5
#   1  6  6  6  6
#    6  12   6   0   0   0   0   0   0   0
#    3   9   9   3   0   0   0   0   0   0
#    3   6   7   6   2   0   0   0   0   0
#    3   5   7   7   2   0   0   0   0   0
#    3   5   5   6   4   1   0   0   0   0
#
#_framework_density    9.12
#
