data_PCOD7001780
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B6O13       PCOD7001780 R =  0.0077
Probable space group: P 4/M
;
_chemical_formula_sum  "Si2 B6 O13"
_cell_formula_units_Z    2
_cell_length_a         10.1730
_cell_length_b         10.1730
_cell_length_c         16.4138
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1698.66
_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      0.16578   0.91337  -0.02837
B2      0.84219   0.08044   0.00241
B3      0.08814   0.15892   0.00140
B4      0.91732   0.83841  -0.03592
Si5     -0.14886   0.56725  -0.00022
Si6      0.13973  -0.56019  -0.00845
Si7     -0.55841  -0.14109  -0.00937
Si8      0.56306   0.14780   0.00799
B9     -0.31475   0.50559  -0.13931
B10      0.31905  -0.49995  -0.13976
B11     -0.49585  -0.31547  -0.14323
B12      0.50551   0.32334  -0.13237
B13      0.31894  -0.50366   0.12696
B14     -0.31517   0.51699   0.13756
B15      0.51120   0.32110   0.13751
B16     -0.50690  -0.31103   0.12936
O1      0.05246   0.84139  -0.03697
O2      0.15595   1.04788  -0.02101
O3      0.28348   0.85432  -0.01054
O4      0.72082   0.13735   0.01020
O5      0.95611   0.14812   0.01808
O6      0.85018  -0.04503  -0.02791
O7      0.13519   0.28215  -0.01667
O8      0.85776   0.72372  -0.01224
O9     -0.24164   0.50285  -0.06884
O10     -0.20685   0.53336   0.08871
O11     -0.00568   0.50130  -0.00699
O12      0.21636  -0.49830  -0.08542
O13      0.21594  -0.51952   0.07379
O14     -0.50084  -0.21202  -0.08945
O15     -0.50296  -0.21541   0.07030
O16     -0.50505   0.00771  -0.00824
O17      0.51973   0.24656  -0.06387
O18      0.51181   0.20561   0.09375
O19     -0.38509   0.39304  -0.15676
O20     -0.37730   0.62271  -0.15645
O21      0.39070  -0.38719  -0.15291
O22      0.38616  -0.61725  -0.14687
O23      0.37865  -0.38285   0.13474
O24      0.39356  -0.61297   0.14446
O25     -0.37614   0.39613   0.13876
O26     -0.39223   0.62611   0.15097
#
#_symmetry_space_group_name_H-M  P 4/M
#_symmetry_Int_Tables_number   83
#
#   Starting Wyckoff positions:
#
#    1     4j     0.1343   0.8605   0.0000
#    2     4j    -0.1462   0.5777   0.0000
#    3     8l    -0.3288   0.4941  -0.1301
#
#   Coordination Sequence :
#
# PCOD7001780 Si2B6O13        R =  0.0077   83
#   3
#   4  4  8
#    3   6  14  20  18  19  29  37  35   0
#    4   9  13  12  22  27  25  30  39   0
#    3   6  12  18  21  24  29  31  32   0
#
#_framework_density    9.42
#
