data_PCOD7003332
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B6O13       PCOD7003332 R =  0.0037
Probable space group: P 63/M
;
_chemical_formula_sum  "Si2 B6 O13"
_cell_formula_units_Z    2
_cell_length_a         13.1629
_cell_length_b         13.1629
_cell_length_c          8.3354
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1250.72
_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      0.33161   0.66329   0.05858
Si2      0.66806   0.33124   0.55281
Si3      0.66364   0.32666   0.93777
Si4      0.33715   0.66526   0.44399
B5      0.56466   0.46241   0.41505
B6     -0.45389   0.09886   0.40876
B7     -0.09678  -0.56900   0.41040
B8     -0.57179  -0.47422   0.91945
B9      0.47981  -0.10398   0.91247
B10      0.10120   0.56172   0.91178
B11     -0.55379  -0.45603  -0.40783
B12      0.47046  -0.10078  -0.41443
B13      0.10448   0.55441  -0.41588
B14      0.56654   0.46194   0.08742
B15     -0.45850   0.09387   0.08037
B16     -0.10239  -0.56639   0.08153
O1      0.33408   0.66293   0.25115
O2      0.20320   0.63035  -0.00562
O3      0.42694   0.79099  -0.00772
O4      0.36346   0.56736  -0.00623
O5      0.66458   0.32611   0.74527
O6      0.63159   0.42495   0.49337
O7      0.57701   0.20400   0.48123
O8      0.79882   0.37145   0.49128
O9      0.62497   0.41709   1.00397
O10      0.57241   0.19686   1.00187
O11      0.79296   0.36551   1.00437
O12      0.20852   0.62970   0.50973
O13      0.43013   0.79555   0.50404
O14      0.37401   0.57388   0.51225
O15      0.57258   0.47211   0.25116
O16      0.51657   0.51587   0.50338
O17     -0.45112   0.09304   0.24465
O18     -0.48146   0.00227   0.50090
O19     -0.09605  -0.56786   0.24565
O20      0.00630  -0.51522   0.49481
O21     -0.56136  -0.46944   0.75554
O22     -0.50795  -0.51075   1.00757
O23      0.48577  -0.09981   0.74822
O24      0.53137  -0.00056   0.99667
O25      0.10115   0.54920   0.74849
O26     -0.00291   0.50263   0.99388
#
#_symmetry_space_group_name_H-M  P 63/M
#_symmetry_Int_Tables_number  176
#
#   Starting Wyckoff positions:
#
#    1     4f     0.3333   0.6667   0.0623
#    2    12i     0.5963   0.5180   0.3947
#
#   Coordination Sequence :
#
# PCOD7003332 Si2B6O13        R =  0.0037  176
#   2
#   4 12
#    4   9  13  20  31  42  58  80  97 117
#    3   7  13  20  28  40  54  72  96 119
#
#_framework_density   12.79
#
