data_PCOD7000685
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B6O13       PCOD7000685 R =  0.0085
Probable space group: P 6/M
;
_chemical_formula_sum  "Si2 B6 O13"
_cell_formula_units_Z    2
_cell_length_a         13.4499
_cell_length_b         13.4499
_cell_length_c          8.0962
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1268.39
_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      0.33338   0.65813   0.30301
Si2      0.66717   0.32748   0.29721
Si3      0.66188   0.32515   0.69479
Si4      0.32765   0.66085   0.69993
B5      0.09858   0.51576  -0.17027
B6     -0.52324  -0.41689  -0.16604
B7      0.41266  -0.11058  -0.15716
B8     -0.10980  -0.53324  -0.16905
B9      0.52699   0.42157  -0.17602
B10     -0.42583   0.09955  -0.15970
B11     -0.10690  -0.52525   0.16104
B12      0.52651   0.41523   0.15264
B13     -0.41636   0.09756   0.16940
B14      0.10253   0.52584   0.16268
B15     -0.52227  -0.42244   0.16141
B16      0.41998  -0.11180   0.17300
O1      0.33476   0.65882   0.50176
O2      0.20317   0.60304   0.23862
O3      0.40753   0.78903   0.24054
O4      0.38962   0.58488   0.23473
O5      0.66749   0.32620   0.49620
O6      0.60680   0.39706   0.22989
O7      0.59413   0.19580   0.23792
O8      0.79701   0.38516   0.23067
O9      0.60854   0.40397   0.74921
O10      0.58615   0.19645   0.76484
O11      0.79046   0.37918   0.76625
O12      0.19498   0.60096   0.75403
O13      0.39545   0.79127   0.76547
O14      0.38496   0.58977   0.77310
O15      0.10502   0.50286  -0.00235
O16     -0.00709   0.48681  -0.23510
O17     -0.49739  -0.38988  -0.00162
O18     -0.49615  -0.49531  -0.23076
O19      0.39068  -0.11488   0.00942
O20      0.49289  -0.00557  -0.22153
O21     -0.11093  -0.50634  -0.00545
O22      0.50466   0.38989  -0.01249
O23     -0.39439   0.10268   0.00251
O24     -0.00072  -0.49393   0.22638
O25      0.50228   0.49547   0.21740
O26     -0.49612  -0.00763   0.23276
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1     4h     0.3333   0.6667   0.2749
#    2    12l     0.1102   0.5122  -0.1912
#
#   Coordination Sequence :
#
# PCOD7000685 Si2B6O13        R =  0.0085  175
#   2
#   4 12
#    4   9  13  17  28  42  58  74  85 111
#    3   6  12  20  28  36  48  70  96 113
#
#_framework_density   12.61
#
