data_PCOD7003348
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB8O14        PCOD7003348 R =  0.0058
Probable space group: P 64 2 2
;
_chemical_formula_sum  "Si B8 O14"
_cell_formula_units_Z    3
_cell_length_a         14.1331
_cell_length_b         14.1331
_cell_length_c         12.4574
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2154.93
_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
Si1      0.00807   0.00743   0.49751
Si2      0.00307  -0.00195   0.83283
Si3      0.00486   0.00251   0.16356
B4     -0.07905  -0.16121   0.00032
B5      0.16490   0.08277   0.32915
B6     -0.07504   0.08059  -0.33320
B7      0.08626   0.16227  -0.00343
B8     -0.15337  -0.07139   0.33209
B9      0.08464  -0.07683  -0.33594
B10      0.19863   0.38591  -0.00023
B11     -0.37669  -0.18669   0.33848
B12      0.18118  -0.20271  -0.34193
B13     -0.19583  -0.38449  -0.00816
B14      0.38873   0.19086   0.32745
B15     -0.18990   0.18963  -0.32827
B16      0.10142  -0.36237  -0.19628
B17      0.35810   0.46605   0.14926
B18     -0.46086  -0.10571  -0.51866
B19     -0.10255   0.35219  -0.18599
B20     -0.35783  -0.45907   0.13301
B21      0.46911   0.10971  -0.52360
B22     -0.35303   0.10513   0.52803
B23      0.46154   0.35844   0.18793
B24     -0.10205  -0.46550  -0.13286
B25      0.36067  -0.09952   0.53035
B26     -0.45553  -0.35110   0.19208
B27      0.10700   0.45706  -0.14510
O1      0.11065   0.08174   0.42087
O2     -0.09635  -0.06721   0.42297
O3     -0.02056   0.08095   0.57526
O4      0.03610  -0.06852   0.57199
O5     -0.07267  -0.10560   0.90785
O6     -0.07172   0.02555   0.75622
O7      0.07860   0.10302   0.90641
O8      0.07940  -0.02910   0.75802
O9     -0.02599  -0.10312   0.09052
O10      0.10735   0.02804   0.23943
O11      0.03571   0.10695   0.08892
O12     -0.09777  -0.02283   0.23918
O13     -0.13330  -0.27310   0.00153
O14      0.27682   0.13579   0.32787
O15     -0.13260   0.13500  -0.33141
O16      0.14862   0.27401  -0.00279
O17     -0.26518  -0.12158   0.33527
O18      0.12461  -0.14760  -0.33376
O19      0.27924   0.44460   0.07348
O20      0.17229   0.44011  -0.07527
O21     -0.42990  -0.26846   0.26441
O22     -0.43729  -0.16526   0.41029
O23      0.14954  -0.29628  -0.28375
O24      0.27707  -0.15811  -0.39886
O25     -0.29483  -0.44027   0.04297
O26     -0.15104  -0.44366  -0.04887
O27      0.44461   0.27578   0.25713
O28      0.44467   0.16360   0.39934
O29     -0.15075   0.28596  -0.27310
O30     -0.28354   0.15429  -0.38717
O31     -0.00093  -0.38386  -0.16608
O32      0.13161  -0.43816  -0.16961
O33      0.38043   0.38437   0.17467
O34      0.43737   0.57178   0.17148
O35     -0.38054  -0.00019  -0.49739
O36     -0.56726  -0.13442  -0.49620
O37      0.00084   0.37451  -0.15788
O38     -0.13168   0.42841  -0.15778
O39     -0.37643  -0.37715   0.16741
O40     -0.43360  -0.56481   0.15966
O41      0.38981   0.00692  -0.49190
O42      0.57614   0.14041  -0.50224
#
#_symmetry_space_group_name_H-M  P 64 2 2
#_symmetry_Int_Tables_number  181
#
#   Starting Wyckoff positions:
#
#    1     3b     0.0000   0.0000   0.5000
#    2     6i    -0.0943  -0.1886   0.0000
#    3     6i     0.2043   0.4086   0.0000
#    4    12k     0.0985  -0.3679  -0.2293
#
#   Coordination Sequence :
#
# PCOD7003348 SiB8O14         R =  0.0058  181
#   4
#   3  6  6 12
#    4   6  12  18  20  34  54  82  92 126
#    3   7  11  16  24  32  54  72 104 106
#    3   6  11  13  26  38  48  70  86 107
#    3   5   9  16  23  35  56  62  78 107
#
#_framework_density   12.53
#
