data_PCOD7000126
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si4B2O11       PCOD7000126 R =  0.0092
Probable space group: P -4 2 M
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_chemical_formula_sum  "Si4 B2 O11"
_cell_formula_units_Z    2
_cell_length_a          9.6318
_cell_length_b          9.6318
_cell_length_c         13.8629
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1286.09
_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     -0.00021   0.78194   0.11103
Si2      0.99769   0.21157   0.11400
Si3      0.78377   1.00307   0.88857
Si4      0.21167   0.00281   0.89076
Si5      0.99961   0.78561   0.88378
Si6     -0.00159   0.21727   0.88383
Si7      0.21502   0.99627   0.11607
Si8      0.78343  -0.00073   0.11602
B9      0.00108   0.50102  -0.10070
B10      0.49981  -0.00276   0.10295
B11      0.00161   0.49750   0.09733
B12      0.49978   0.00162  -0.09508
O1      0.13841   0.85646   0.15106
O2     -0.00405   0.62219   0.14514
O3     -0.00091   0.78879  -0.00499
O4     -0.13341   0.86398   0.15255
O5      0.85910   0.13806   0.15448
O6      1.00183   0.37269   0.14509
O7      1.13171   0.13042   0.15499
O8      0.99817   0.20214  -0.00206
O9      0.86209   0.86640   0.84875
O10      0.86104   1.13872   0.84637
O11      0.79203   1.00477   1.00458
O12      0.62346   1.00216   0.85576
O13      0.13535   0.13753   0.84650
O14      0.37293   0.00310   0.85979
O15      0.13697  -0.13401   0.84822
O16      0.19884   0.00398   1.00649
O17      0.99999   0.62520   0.85046
O18     -0.00057   0.37726   0.85009
O19      0.37471   0.99848   0.15066
O20      0.62422  -0.00553   0.15145
O21      0.00388   0.49939  -0.00170
O22      0.50197  -0.00228   0.00390
#
#_symmetry_space_group_name_H-M  P -4 2 M
#_symmetry_Int_Tables_number  111
#
#   Starting Wyckoff positions:
#
#    1     8o     0.0038   0.7860   0.1256
#    2     4m     0.0000   0.5000  -0.0906
#
#   Coordination Sequence :
#
# PCOD7000126 Si4B2O11        R =  0.0092  111
#   2
#   8  4
#    4   7   9  13  19  23  25  29  35  39
#    3   6  10  12  16  24  28  28  32  40
#
#_framework_density    9.33
#
