data_PCOD7003256
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si4B6O17       PCOD7003256 R =  0.0060
Probable space group: P 42/M M C
;
_chemical_formula_sum  "Si4 B6 O17"
_cell_formula_units_Z    2
_cell_length_a         13.9989
_cell_length_b         13.9989
_cell_length_c          8.0908
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1585.54
_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
B1     -0.01978   0.66615   0.83460
B2     -0.03647   0.34573   0.84315
B3      0.35277  -0.02736   0.34058
B4      0.66815   0.04057   0.33705
B5     -0.01944   0.33676   0.16844
B6     -0.00384   0.65756   0.16240
B7      0.65799  -0.01893   0.65358
B8      0.34231  -0.01591   0.66817
B9      0.00619   0.49790   0.34784
B10      0.50015  -0.01906   0.84359
B11      0.00538   0.50787  -0.32727
B12      0.50728   0.02940   0.16139
Si13     -0.00118   0.85332  -0.31080
Si14     -0.00136  -0.84208  -0.31628
Si15     -0.84070  -0.00537   0.19466
Si16      0.85447   0.01419   0.17355
Si17      0.01758  -0.84835   0.29007
Si18     -0.00745   0.85457   0.29777
Si19      0.84965   0.00155   0.80074
Si20     -0.85231   0.01027   0.80179
O1     -0.00874   0.63796   0.99641
O2     -0.02945   0.59592   0.71704
O3      0.01319   0.75410   0.78598
O4     -0.05427   0.34265   1.01025
O5     -0.00945   0.43147   0.77541
O6     -0.01242   0.26302   0.76206
O7      0.35528  -0.04470   0.50774
O8      0.43256   0.01009   0.26635
O9      0.26586  -0.02091   0.26331
O10      0.64616   0.00363   0.48979
O11      0.59524   0.05268   0.22520
O12      0.76040   0.03605   0.28108
O13     -0.02070   0.41567   0.26851
O14      0.03153   0.25702   0.21325
O15     -0.01011   0.58527   0.27639
O16     -0.00975   0.75165   0.20818
O17      0.58037  -0.03837   0.75182
O18      0.74268   0.00506   0.72790
O19      0.41938   0.01082   0.76253
O20      0.25329   0.00958   0.72353
O21      0.03200   0.49290   0.51129
O22      0.50480  -0.01666   1.01269
O23     -0.00914   0.83449  -0.50648
O24      0.08800   0.92230  -0.27331
O25     -0.09919   0.90394  -0.25507
O26     -0.00198  -0.83780  -0.51494
O27     -0.09064  -0.90684  -0.25911
O28      0.09485  -0.89142  -0.24779
O29     -0.83850  -0.00063  -0.00425
O30     -0.90919  -0.09208   0.25109
O31     -0.88448   0.09302   0.26442
O32      0.82740   0.00456  -0.01906
O33      0.92976   0.09976   0.19881
O34      0.90232  -0.08351   0.23817
#
#_symmetry_space_group_name_H-M  P 42/M M C
#_symmetry_Int_Tables_number  131
#
#   Starting Wyckoff positions:
#
#    1     8o     0.0000   0.6711   0.7846
#    2     4i     0.0000   0.5000   0.3334
#    3     8o     0.0000   0.8460  -0.2564
#
#   Coordination Sequence :
#
# PCOD7003256 Si4B6O17        R =  0.0060  131
#   3
#   8  4  8
#    3   7  13  21  30  40  52  69  91 117
#    3   6  11  20  31  42  51  64  87 116
#    4  10  16  22  29  40  57  78 100 122
#
#_framework_density   12.61
#
