data_PCOD7001805
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B6O13       PCOD7001805 R =  0.0092
Probable space group: P 4 2 2
;
_chemical_formula_sum  "Si2 B6 O13"
_cell_formula_units_Z    2
_cell_length_a         17.3983
_cell_length_b         17.3983
_cell_length_c          4.8546
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1469.50
_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      0.92513   0.50009  -0.00354
B2      0.07577   0.51042  -0.01156
B3      0.47833   0.93011   0.00635
B4      0.52242   0.08154  -0.00914
B5      0.86139   0.49115   0.49748
B6     -0.86263   0.50287   0.48756
B7      0.49604   0.86335   0.50775
B8      0.50018  -0.85718   0.49009
B9      0.71253   0.48781   0.49086
B10     -0.71477   0.47030   0.50234
B11      0.51882   0.71314   0.49755
B12      0.47835  -0.71127   0.49432
Si13      0.63015   0.50289  -0.00492
Si14     -0.62150   0.49225   0.00506
Si15      0.48900   0.62213  -0.00305
Si16      0.51835  -0.62647  -0.01372
O1      0.89104   0.51348   0.24728
O2      1.00214   0.48181  -0.00629
O3      0.89076   0.51415  -0.25291
O4      0.10987   0.52708   0.23707
O5      0.10794   0.52633  -0.26365
O6      0.47599   0.89345   0.25654
O7      0.49608   1.00711   0.00133
O8      0.47274   0.89364  -0.24390
O9      0.52843   0.11956   0.23847
O10      0.52832   0.11619  -0.26282
O11      0.78748   0.46246   0.49799
O12     -0.79340   0.46465   0.48724
O13      0.52808   0.79122   0.51776
O14      0.46092  -0.78828   0.49544
O15      0.68561   0.52061   0.25248
O16      0.68072   0.51901   0.72383
O17     -0.66971   0.46610   0.27157
O18     -0.67907   0.48512   0.74730
O19      0.50272   0.68241   0.24345
O20      0.49171   0.67124   0.71620
O21      0.50486  -0.67964   0.25272
O22      0.51597  -0.68221   0.72121
O23      0.55702   0.55950  -0.00045
O24      0.60087   0.41516   0.00350
O25     -0.59307   0.58017   0.03021
O26     -0.54851   0.43695  -0.03594
#
#_symmetry_space_group_name_H-M  P 4 2 2
#_symmetry_Int_Tables_number   89
#
#   Starting Wyckoff positions:
#
#    1     4o     0.9170   0.5000   0.0000
#    2     4m     0.8727   0.5000   0.5000
#    3     4m     0.6635   0.5000   0.5000
#    4     4o     0.6638   0.5000   0.0000
#
#   Coordination Sequence :
#
# PCOD7001805 Si2B6O13        R =  0.0092   89
#   4
#   4  4  4  4
#    3   6   9  15  25  35  44  53   0   0
#    3   6  11  17  23  33  44  53   0   0
#    3   8  14  20  26  32  42  53   0   0
#    4   9  15  21  27  33  39  50   0   0
#
#_framework_density   10.89
#
