data_PCOD7000518
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B10O21      PCOD7000518 R =  0.0096
Probable space group: P 3 M 1
;
_chemical_formula_sum  "Si3 B10 O21"
_cell_formula_units_Z    1
_cell_length_a         14.7158
_cell_length_b         14.7158
_cell_length_c          6.4146
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1203.02
_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      0.33405   0.66322   0.21035
Si2      0.44872  -0.44791   0.15048
Si3      0.44468   0.88580   0.16754
Si4     -0.89240  -0.44561   0.14145
B5      0.47493  -0.47534   0.55928
B6      0.47851   0.95034   0.57364
B7     -0.93464  -0.47243   0.55396
B8     -0.87094  -0.56180   0.82265
B9      0.56158  -0.31553   0.81984
B10      0.31739   0.87673   0.83294
B11      0.55804   0.86872   0.83415
B12      0.31653  -0.56067   0.82577
B13     -0.86700  -0.31130   0.81423
O1      0.38433   0.76799   0.25929
O2      0.38737   0.60977   0.23556
O3      0.22683   0.60904   0.22432
O4      0.48670  -0.48664   0.34955
O5      0.54566  -0.36595   0.00897
O6      0.36883  -0.54719   0.01168
O7      0.48683   0.96608   0.36133
O8      0.36504   0.90410   0.02564
O9      0.54094   0.89814   0.02749
O10     -0.96488  -0.48284   0.34757
O11     -0.91209  -0.54473   0.00124
O12     -0.90598  -0.36225   0.00126
O13      0.53803  -0.37735   0.64447
O14      0.37681  -0.53387   0.64760
O15      0.38170   0.91784   0.66175
O16      0.53894   0.91392   0.66464
O17     -0.90193  -0.53735   0.63821
O18     -0.89385  -0.37415   0.64012
O19     -0.77579  -0.55836   0.82783
O20      0.55700  -0.22453   0.81191
O21      0.22397   0.78438   0.81311
#
#_symmetry_space_group_name_H-M  P 3 M 1
#_symmetry_Int_Tables_number  156
#
#   Starting Wyckoff positions:
#
#    1     1b     0.3333   0.6667   0.2572
#    2     3d     0.4625  -0.4625   0.1729
#    3     3d     0.4825  -0.4825   0.6004
#    4     6e    -0.8620  -0.5518   0.7896
#
#   Coordination Sequence :
#
# PCOD7000518 Si3B10O21       R =  0.0096  156
#   4
#   1  3  3  6
#    3   9   9   6  11   9   6  11   9   0
#    4   7  10  11   9   8   9   9   8   0
#    3   6  11  11  10   9   7  10   9   0
#    3   6  10  12   9   9  10   7   9   0
#
#_framework_density   10.81
#
