data_PCOD7000678
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B10O21      PCOD7000678 R =  0.0069
Probable space group: P -6
;
_chemical_formula_sum  "Si3 B10 O21"
_cell_formula_units_Z    1
_cell_length_a         13.2135
_cell_length_b         13.2135
_cell_length_c          4.8303
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume           730.36
_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      0.95799   0.69154  -0.00376
B2      0.31206   0.26862  -0.00816
B3      0.72596   0.03857  -0.00178
B4      1.00487   0.63685   0.49593
B5     -0.63010   0.37094   0.49141
B6     -0.37342  -1.00896   0.49826
B7      0.35305   0.08575   0.00814
B8     -0.09143   0.26476  -0.01378
B9     -0.26613  -0.35032  -0.03440
Si10     -0.37803  -0.47070   0.47606
Si11      0.47604   0.09628   0.48878
Si12     -0.09015   0.38380   0.49296
B13     -0.32966   0.33694   0.45049
O1      1.00466   0.68735   0.24756
O2      1.00567   0.68648  -0.25296
O3      0.84954   0.68183  -0.00655
O4      0.31804   0.16777   0.00679
O5      0.32355   0.32778   0.23462
O6      0.31726   0.31588  -0.26491
O7      0.81650   0.15231  -0.01328
O8      0.68102  -0.00772   0.25448
O9      0.67056  -0.01232  -0.24631
O10      0.98389   0.52398   0.49484
O11     -0.51790   0.46382   0.50811
O12     -0.45964  -0.97990   0.48137
O13      0.37494   0.04963   0.25674
O14      0.41650   0.08258  -0.21325
O15     -0.06250   0.33228   0.22009
O16     -0.05407   0.32939  -0.25285
O17     -0.34267  -0.40932   0.17699
O18     -0.31489  -0.36981  -0.29391
O19     -0.33435  -0.56387   0.50637
O20      0.56854   0.23169   0.43145
O21     -0.22787   0.33759   0.50968
#
#_symmetry_space_group_name_H-M  P -6
#_symmetry_Int_Tables_number  174
#
#   Starting Wyckoff positions:
#
#    1     3j     0.9723   0.6973   0.0000
#    2     3k     1.0182   0.6337   0.5000
#    3     3j     0.3688   0.0898   0.0000
#    4     3k    -0.3940  -0.5026   0.5000
#    5     1f    -0.3333   0.3333   0.5000
#
#   Coordination Sequence :
#
# PCOD7000678 Si3B10O21       R =  0.0069  174
#   5
#   3  3  3  3  1
#    3   6  11  14  17  12  14   0   0   0
#    3   7  10  16  14  14  12   0   0   0
#    3   8  11  16  13  14  12   0   0   0
#    4   8  14  12  14  12  14   0   0   0
#    3   9  12  14  12  14  12   0   0   0
#
#_framework_density   17.80
#
