data_PCOD6103486
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
AlB2O6         PCOD6103486 R =  0.0072
Probable space group: P 21/M
;
_chemical_formula_sum  "Al B2 O6"
_cell_formula_units_Z    4
_cell_length_a          7.1963
_cell_length_b         11.2340
_cell_length_c         16.8259
_cell_angle_alpha     90.000
_cell_angle_beta     102.979
_cell_angle_gamma     90.000
_cell_volume          1325.50
_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      0.00404   0.01156   0.50381
Al2      0.00557   0.50701   0.50511
Al3      0.50229   0.00810   0.50114
Al4      0.50477   0.51018   0.50331
B5      0.38898   0.25915   0.41419
B6     -0.37605  -0.23963  -0.40700
B7      0.81740   0.37937   0.62852
B8     -0.81416   0.87754  -0.62043
B9     -0.81253  -0.36175  -0.61961
B10      0.81445   0.14048   0.62597
B11      0.02506   0.25903   0.41164
B12     -0.01377  -0.23985  -0.40865
O1      0.27137   0.03961   0.53431
O2     -0.02978   0.15480   0.44255
O3     -0.26207  -0.01979   0.47107
O4     -0.03552   0.09371   0.59743
O5      0.04064  -0.13348   0.56346
O6      0.04191  -0.07151   0.41003
O7      0.27311   0.48064   0.53665
O8     -0.02550   0.36192   0.44580
O9     -0.26078   0.53663   0.47201
O10     -0.03408   0.42672   0.59923
O11      0.03873   0.65352   0.56310
O12      0.04189   0.58773   0.41011
O13      0.47462   0.15258   0.44096
O14      0.63753   0.09148   0.59484
O15      0.53433  -0.13552   0.56275
O16      0.36517  -0.07545   0.40815
O17      0.47421   0.36439   0.44433
O18      0.64011   0.42863   0.59784
O19      0.53768   0.65574   0.56241
O20      0.36710   0.59110   0.40918
O21      0.19391   0.25904   0.38607
O22     -0.18065  -0.23899  -0.38139
O23      0.82393   0.25956   0.64564
O24     -0.82578   0.75771  -0.63769
#
#_symmetry_space_group_name_H-M  P 21/M
#_symmetry_Int_Tables_number   11
#
#   Coordination Sequence :
#
# PCOD6103486 AlB2O6          R =  0.0072   11
#   3
#   4  4  4
#    6  12  18  24  30  36  42   0   0   0
#    3  10  17  24  30  36  42   0   0   0
#    3  10  18  23  30  37  42   0   0   0
#
#_framework_density    9.05
#
