data_PCOD7001942
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB10O17       PCOD7001942 R =  0.0045
Probable space group: P -4 21 M
;
_chemical_formula_sum  "Si B10 O17"
_cell_formula_units_Z    2
_cell_length_a         12.9804
_cell_length_b         12.9804
_cell_length_c         10.7275
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1807.48
_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      0.00338   0.01179   0.50655
Si2      0.50314   0.50316   0.49803
B3      0.14455   0.02484   0.29716
B4     -0.14732  -0.01127   0.31262
B5      0.01178  -0.14468  -0.30112
B6     -0.02033   0.14912  -0.28578
B7      0.35441   0.52630  -0.30383
B8      0.64610   0.48146  -0.29662
B9      0.47545   0.35175   0.30140
B10      0.52261   0.64585   0.29543
B11     -0.00601   0.00097   0.13261
B12     -0.01402  -0.00656  -0.12204
B13      0.49675   0.49731  -0.12738
B14      0.50303   0.49375   0.12733
B15      0.35300  -0.00073   0.28296
B16     -0.35742  -0.00188   0.29300
B17      0.00111  -0.35496  -0.29155
B18      0.00195   0.35678  -0.27719
B19      0.14696   0.50019  -0.28365
B20      0.85597   0.50112  -0.29213
B21      0.49908   0.14352   0.28696
B22      0.49716   0.85391   0.28103
O1      0.09804   0.02976   0.41195
O2     -0.10004  -0.00667   0.42671
O3      0.02480  -0.08837   0.59190
O4     -0.01079   0.11033   0.59588
O5      0.47963   0.40436   0.41213
O6      0.52922   0.60066   0.41080
O7      0.40399   0.52841   0.58324
O8      0.59896   0.47943   0.58902
O9      0.08579   0.02224   0.19077
O10      0.24751   0.00118   0.28998
O11     -0.09040  -0.02030   0.20531
O12     -0.25242  -0.00277   0.30496
O13      0.00357  -0.09488  -0.18867
O14      0.00271  -0.25001  -0.30616
O15     -0.02861   0.08407  -0.18547
O16     -0.00010   0.25159  -0.26606
O17      0.41091   0.52257  -0.19544
O18      0.25162   0.50167  -0.30041
O19      0.58804   0.48267  -0.18968
O20      0.75024   0.49910  -0.28967
O21      0.47771   0.40583   0.19139
O22      0.49832   0.24854   0.30013
O23      0.51699   0.58408   0.19174
O24      0.49779   0.74834   0.28621
O25     -0.01112  -0.00772   0.00561
O26      0.49365   0.49638   0.00014
O27      0.40801   0.08975   0.28546
O28      0.40592  -0.09239   0.28169
O29     -0.40962   0.09023   0.29033
O30     -0.41184  -0.09236   0.28712
O31      0.09155  -0.40989  -0.29009
O32     -0.09084  -0.40744  -0.29295
O33      0.09416   0.40850  -0.27961
O34     -0.08880   0.41111  -0.28305
#
#_symmetry_space_group_name_H-M  P -4 21 M
#_symmetry_Int_Tables_number  113
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.5000
#    2     8f     0.1353   0.0452   0.2967
#    3     4d     0.0000   0.0000   0.1398
#    4     8f     0.3414  -0.0082   0.2611
#
#   Coordination Sequence :
#
# PCOD7001942 SiB10O17        R =  0.0045  113
#   4
#   2  8  4  8
#    4   6  10  16  22  36  50  62  76  90
#    3   6   9  15  25  33  47  63  75  93
#    3   5   9  15  24  35  45  63  77  88
#    3   5   9  16  24  33  45  60  78  97
#
#_framework_density   12.17
#
