data_PCOD7000516
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si6B10O27      PCOD7000516 R =  0.0100
Probable space group: P 3 M 1
;
_chemical_formula_sum  "Si6 B10 O27"
_cell_formula_units_Z    1
_cell_length_a         15.1738
_cell_length_b         15.1738
_cell_length_c          5.0499
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1006.94
_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      0.33806   0.67357   0.89177
B2      0.43918  -0.43268   0.93171
B3      0.43671   0.88176   0.91493
B4     -0.86896  -0.43581   0.90879
Si5     -0.92096  -0.27492   0.93063
Si6      0.27778  -0.64551   0.90620
Si7      0.64630   0.93142   0.92028
Si8      0.28317   0.93935   0.92881
Si9      0.64709  -0.27596   0.92550
Si10     -0.93427  -0.64957   0.90684
B11      0.71182   0.94430   1.42150
B12     -0.95253  -0.22104   1.43018
B13      0.22367  -0.72043   1.40782
B14     -0.95444  -0.72283   1.40875
B15      0.22418   0.96397   1.43090
B16      0.71290  -0.22260   1.42468
O1      0.38243   0.77749   0.90359
O2      0.39519   0.62732   0.92571
O3      0.23441   0.61274   0.87361
O4      0.38037  -0.53617   0.90563
O5      0.54348  -0.38461   0.92637
O6      0.54099   0.93284   0.91222
O7      0.38849   0.93768   0.92821
O8     -0.91416  -0.37736   0.93395
O9     -0.92753  -0.54002   0.90595
O10     -0.98050  -0.27197   1.19242
O11     -0.97993  -0.27371   0.66595
O12     -0.80842  -0.17684   0.92691
O13      0.27407  -0.70683   1.17069
O14      0.18025  -0.63006   0.90324
O15      0.27442  -0.70744   0.64340
O16      0.70802   0.98763   1.18551
O17      0.62085   0.81461   0.92314
O18      0.71193   0.98767   0.66038
O19      0.27550   0.99456   1.19291
O20      0.27685   0.99643   0.66630
O21      0.71190  -0.26740   1.18697
O22      0.71007  -0.26815   0.66161
O23     -0.99172  -0.71104   1.17125
O24     -0.99327  -0.71201   0.64461
O25      0.67175   0.84029   1.42037
O26     -0.86788  -0.12535   1.43255
O27      0.14579  -0.69895   1.41072
#
#_symmetry_space_group_name_H-M  P 3 M 1
#_symmetry_Int_Tables_number  156
#
#   Starting Wyckoff positions:
#
#    1     1b     0.3333   0.6667   0.7586
#    2     3d     0.4389  -0.4389   1.0489
#    3     6e    -0.9339  -0.2694   0.8978
#    4     6e     0.6601   0.9139   1.4338
#
#   Coordination Sequence :
#
# PCOD7000516 Si6B10O27       R =  0.0100  156
#   4
#   1  3  6  6
#    3   6  12  12  18  14  18   0   0   0
#    3   8  10  14  18  14  18   0   0   0
#    4   7  11  15  16  16  16   0   0   0
#    3   6  10  15  18  17  16   0   0   0
#
#_framework_density   15.89
#
