data_PCOD7002628
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB10O17       PCOD7002628 R =  0.0060
Probable space group: I -4 M 2
;
_chemical_formula_sum  "Si B10 O17"
_cell_formula_units_Z    2
_cell_length_a         12.8929
_cell_length_b         12.8929
_cell_length_c         10.5893
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1760.23
_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
Si1      0.00105  -0.00839   0.50098
Si2      0.50692   0.50276  -0.00260
B3      0.14697  -0.01709   0.29841
B4     -0.14830   0.00311   0.30643
B5      0.02544  -0.15269  -0.29381
B6      0.00078   0.14381  -0.29830
B7      0.64658   0.48898   0.79863
B8      0.34962   0.52228   0.79713
B9      0.51406   0.34975   0.20162
B10      0.50614   0.65029   0.19491
B11      0.00838  -0.00191  -0.12102
B12     -0.00011   0.00781   0.13380
B13      0.50719   0.49676   0.37101
B14      0.49241   0.52528   0.62692
B15      0.35638   0.00618   0.28153
B16     -0.35576   0.00151   0.25601
B17     -0.00351  -0.35960  -0.27106
B18      0.00386   0.35439  -0.27431
B19      0.85669   0.49204   0.76453
B20      0.14061   0.50081   0.77999
B21      0.50188   0.15018   0.26237
B22      0.49474   0.86074   0.22424
O1      0.09789   0.01180   0.40825
O2     -0.10174  -0.02691   0.41732
O3      0.02393  -0.10809   0.58842
O4     -0.01503   0.09113   0.59057
O5      0.49675   0.40655   0.09389
O6      0.50393   0.61037   0.07460
O7      0.61512   0.49423  -0.07783
O8      0.41185   0.50082  -0.10124
O9      0.08760  -0.02957   0.19161
O10      0.24984   0.00815   0.28411
O11     -0.08658   0.02784   0.20528
O12     -0.25351  -0.00533   0.29087
O13      0.02731  -0.09106  -0.18809
O14     -0.00676  -0.25365  -0.28223
O15      0.00371   0.09012  -0.18619
O16      0.00848   0.24982  -0.29738
O17      0.57618   0.50710   0.70394
O18      0.75053   0.48991   0.77085
O19      0.39557   0.53279   0.68051
O20      0.24509   0.50288   0.80447
O21      0.51402   0.40058   0.31578
O22      0.50063   0.24405   0.20121
O23      0.50682   0.58398   0.29631
O24      0.49293   0.75477   0.21365
O25     -0.01097  -0.00505   0.00590
O26      0.50098   0.50626   0.49994
O27      0.41058   0.09771   0.28140
O28      0.40575  -0.08466   0.25018
O29     -0.40726   0.09446   0.26527
O30     -0.41252  -0.08722   0.23560
O31      0.08882  -0.40767  -0.24238
O32     -0.09382  -0.41568  -0.26007
O33      0.09375   0.40908  -0.25321
O34     -0.08940   0.40083  -0.24750
#
#_symmetry_space_group_name_H-M  I -4 M 2
#_symmetry_Int_Tables_number  119
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.5000
#    2     8i     0.1516   0.0000   0.2836
#    3     4e     0.0000   0.0000  -0.1195
#    4     8i     0.3592   0.0000   0.2731
#
#   Coordination Sequence :
#
# PCOD7002628 SiB10O17        R =  0.0060  119
#   4
#   2  8  4  8
#    4   6  10  16  26  44  50  70  76  98
#    3   6   9  15  27  35  53  63  83 101
#    3   5   9  15  24  35  45  71  81  96
#    3   5   9  16  26  35  47  66  84 105
#
#_framework_density   12.50
#
