data_PCOD7000441
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B10O21      PCOD7000441 R =  0.0087
Probable space group: P 3 2 1
;
_chemical_formula_sum  "Si3 B10 O21"
_cell_formula_units_Z    1
_cell_length_a         11.3537
_cell_length_b         11.3537
_cell_length_c         11.5280
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1286.94
_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
Si1      0.19958   0.00832   0.00328
Si2     -0.00757   0.19904   0.00076
Si3      0.80120   0.80107  -0.00215
B4      0.00383   0.00898   0.14122
B5     -0.00880  -0.00237  -0.13846
B6      0.13516  -0.26886  -0.02177
B7      0.26794   0.41068  -0.01346
B8     -0.41403  -0.13769  -0.00002
B9     -0.27815   0.14085   0.01884
B10      0.41433   0.27869   0.00490
B11     -0.14092  -0.41227   0.00544
B12      0.32588  -0.33366   0.01884
B13     -0.33473   0.33426  -0.02370
O1      0.11960   0.00128   0.12123
O2      0.11868   0.02179  -0.10641
O3      0.20465  -0.13000  -0.01013
O4      0.34987   0.13914   0.00844
O5      0.01552   0.13336   0.11642
O6     -0.03639   0.09875  -0.10767
O7      0.12866   0.34136  -0.02483
O8     -0.13863   0.21633   0.01943
O9      0.88367   0.89723   0.10593
O10      0.88668   0.86642  -0.11955
O11      0.65608   0.79339  -0.01184
O12      0.78544   0.65329   0.01667
O13     -0.00435  -0.33820  -0.01852
O14      0.20569  -0.33609  -0.00183
O15      0.33973   0.34321  -0.00527
O16      0.32974   0.54741   0.00993
O17     -0.34510   0.00150   0.01083
O18     -0.55303  -0.21233   0.01225
O19     -0.34723   0.20953  -0.00132
O20      0.55177   0.34783  -0.01645
O21     -0.20959  -0.55022  -0.01228
#
#_symmetry_space_group_name_H-M  P 3 2 1
#_symmetry_Int_Tables_number  150
#
#   Starting Wyckoff positions:
#
#    1     3e     0.2074   0.0000   0.0000
#    2     2c     0.0000   0.0000   0.1913
#    3     6g     0.1365  -0.2669  -0.0050
#    4     2d     0.3333  -0.3333   0.0243
#
#   Coordination Sequence :
#
# PCOD7000441 Si3B10O21       R =  0.0087  150
#   4
#   3  2  6  2
#    4   6   8  12  20  22  24  26  32   0
#    3   7   6  12  15  30  21  24  36   0
#    3   7  10  15  17  20  25  27  32   0
#    3   6  15  12  15  21  24  33  27   0
#
#_framework_density   10.10
#
