data_PCOD7000004
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si4B6O17       PCOD7000004 R =  0.0077
Probable space group: P 2/M
;
_chemical_formula_sum  "Si4 B6 O17"
_cell_formula_units_Z    1
_cell_length_a          6.8749
_cell_length_b         10.3491
_cell_length_c         14.3568
_cell_angle_alpha     90.000
_cell_angle_beta      98.120
_cell_angle_gamma     90.000
_cell_volume          1011.23
_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      0.48839   0.37131  -0.00415
B2      0.50517   0.63612  -0.00232
B3      0.43599   0.18966  -0.13150
B4     -0.44130   0.18684   0.12506
B5     -0.42996  -0.19963   0.14260
B6      0.42423  -0.19619  -0.14556
Si7      0.15446  -0.00716  -0.12525
Si8     -0.16076  -0.01399   0.12004
Si9     -0.73864  -0.00962   0.09865
Si10      0.73349  -0.00963  -0.10121
O1      0.49379   0.50373  -0.00208
O2      0.42732   0.30688  -0.08680
O3      0.55632   0.30010   0.07460
O4      0.43072   0.70436  -0.08143
O5      0.57375   0.70076   0.07925
O6      0.26417   0.12143  -0.15389
O7      0.61018   0.12291  -0.11319
O8     -0.26877   0.11820   0.14261
O9     -0.61619   0.12174   0.12183
O10     -0.25765  -0.13321   0.16976
O11     -0.60215  -0.13032   0.13683
O12      0.24906  -0.13139  -0.16967
O13      0.59416  -0.12574  -0.14558
O14      0.19350  -0.02266  -0.01255
O15     -0.07956   0.00053  -0.15712
O16      0.07213  -0.00636   0.15327
O17     -0.19521  -0.03879   0.00818
#
#_symmetry_space_group_name_H-M  P 2/M
#_symmetry_Int_Tables_number   10
#
#   Starting Wyckoff positions:
#
#    1     2j     0.5000   0.3351   0.0000
#    2     4o     0.4376   0.1683  -0.1683
#    3     2m     0.1043   0.0000  -0.1690
#    4     2m    -0.7917   0.0000   0.0704
#
#   Coordination Sequence :
#
# PCOD7000004 Si4B6O17        R =  0.0077   10
#   3
#   2  4  4
#    3   6  10  15  18  17  24  34  33   0
#    3   7  10  15  16  23  27  25  33   0
#    4   8   9  11  20  25  25  26  27   0
#
#_framework_density    9.89
#
