data_PCOD6101438
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Al2B10O21      PCOD6101438 R =  0.0088
Probable space group: P 4/M
;
_chemical_formula_sum  "Al2 B10 O21"
_cell_formula_units_Z    2
_cell_length_a         12.8331
_cell_length_b         12.8331
_cell_length_c         15.3133
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2521.93
_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
B1      0.95776   0.13405   0.80688
B2      0.06833   0.86848   0.81025
B3      0.88022   0.94097   0.80551
B4      0.14537   0.05912   0.81210
B5      0.04520   0.86359   0.20130
B6      0.93608   0.13161   0.19937
B7      0.12347   0.05348   0.20486
B8      0.85988   0.94321   0.19874
Al9      0.81118  -0.08053  -0.00255
Al10     -0.80428   0.07665   0.01228
Al11      0.08303   0.80387   0.00671
Al12     -0.07599  -0.80739   0.00151
B13     -0.59033  -0.04345  -0.01383
B14      0.59401   0.04259  -0.02232
B15      0.05316  -0.59293  -0.00931
B16     -0.03734   0.59066  -0.03462
B17      0.28517   0.65785  -0.00188
B18     -0.28013  -0.66249   0.00064
B19     -0.65803   0.27465   0.00684
B20      0.66442  -0.27847   0.00137
B21     -0.24054  -0.45317  -0.00929
B22      0.24931   0.45079   0.02838
B23      0.45836  -0.23910   0.00442
B24     -0.45160   0.23230   0.02540
O1      1.06311   0.12352   0.79084
O2      0.89769   0.04624   0.79432
O3      0.93374   0.19635   0.87762
O4     -0.03584   0.87683   0.78899
O5      0.12965   0.95462   0.79481
O6      0.09131   0.80825   0.88251
O7      0.81507   0.91417   0.87332
O8      0.19928   0.07822   0.88812
O9      0.07392   0.80376   0.13072
O10     -0.05971   0.87543   0.21833
O11      0.10649   0.94888   0.22031
O12      1.04035   0.11950   0.21847
O13      0.87415   0.04702   0.21872
O14      0.91283   0.18748   0.12512
O15      0.18917   0.07725   0.13642
O16      0.80820   0.92392   0.12159
O17      0.67404  -0.02528  -0.00599
O18      0.75141  -0.21597   0.00005
O19      0.86367   0.05789  -0.00558
O20      0.94849  -0.13436   0.00169
O21     -0.66686   0.02192   0.01642
O22     -0.74482   0.21246   0.01430
O23     -0.85572  -0.06188   0.01130
O24     -0.94135   0.13123   0.00838
O25      0.01845   0.67103   0.00177
O26      0.21541   0.73753   0.01151
O27     -0.01266  -0.67409   0.00917
O28     -0.20883  -0.74196  -0.00478
O29     -0.50077   0.00127  -0.04590
O30     -0.58377  -0.14226   0.02032
O31      0.59176   0.13417   0.02444
O32      0.01264  -0.50337  -0.04469
O33      0.14934  -0.58833   0.02987
O34     -0.14359   0.58814  -0.02480
O35      0.25969   0.55558   0.01267
O36      0.38924   0.68135  -0.01120
O37     -0.25203  -0.55929  -0.00249
O38     -0.38431  -0.68676   0.00875
O39     -0.55739   0.23913   0.01289
O40     -0.67264   0.38092   0.00895
O41      0.56389  -0.24468  -0.00964
O42      0.67904  -0.38475   0.00493
#
#_symmetry_space_group_name_H-M  P 4/M
#_symmetry_Int_Tables_number   83
#
#   Coordination Sequence :
#
# PCOD6101438 Al2B10O21       R =  0.0088   83
#   5
#   8  4  4  4  4
#    3   6  11  13  15  26  37  42  45   0
#    6  13  14  15  26  37  42  45  46   0
#    3   9  16  21  21  29  44  47  46   0
#    3   9  15  24  27  31  36  43  52   0
#    3   6  17  23  28  30  34  44  52   0
#
#_framework_density    9.52
#
