data_PCOD7001953
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB12O20       PCOD7001953 R =  0.0048
Probable space group: I -4 2 M
;
_chemical_formula_sum  "Si B12 O20"
_cell_formula_units_Z    2
_cell_length_a         15.0626
_cell_length_b         15.0626
_cell_length_c          4.7391
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1075.23
_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     -0.00009   0.00063   0.50167
Si2      0.50660   0.49955  -0.02163
B3      0.12258   0.12976   0.73986
B4     -0.12030  -0.12734   0.74559
B5      0.12865  -0.12228  -0.72898
B6     -0.12849   0.12297  -0.73319
B7      0.62744   0.62900   1.22434
B8      0.37788   0.37762   1.22262
B9      0.63267   0.37023  -0.23369
B10      0.37899   0.62088  -0.25368
B11      0.53979   0.21875  -0.25805
B12     -0.54255  -0.21964  -0.26730
B13      0.21904  -0.54049   0.26014
B14     -0.21897   0.54247   0.25420
B15     -0.54303   0.21882   0.24126
B16      0.53933  -0.21705   0.23528
B17     -0.21476  -0.54234  -0.24701
B18      0.21919   0.53984  -0.23874
B19      1.04444   0.72204   0.26586
B20     -0.05012   0.28485   0.24866
B21      0.71933  -0.04977   0.74277
B22      0.28326   1.05003   0.75011
B23     -0.04104   0.71335   0.75031
B24      1.04114   0.28732   0.74999
B25      0.28679  -0.04102   0.24982
B26      0.71473   1.04027   0.24982
O1      0.05781   0.06741   0.69333
O2     -0.05627  -0.06413   0.70399
O3      0.06532  -0.05779   0.30674
O4     -0.06639   0.05737   0.30537
O5      0.57102   0.43682  -0.20559
O6      0.44544   0.55902  -0.22688
O7      0.56534   0.56417   0.17419
O8      0.44370   0.43854   0.17358
O9      0.10067   0.21811   0.75049
O10      0.20969   0.10369   0.75282
O11     -0.20701  -0.10184   0.78381
O12     -0.09862  -0.21574   0.74969
O13      0.21648  -0.09912  -0.75137
O14      0.10485  -0.21002  -0.74233
O15     -0.10208   0.20992  -0.75425
O16     -0.21662   0.10045  -0.74989
O17      0.60162   0.71620   1.24153
O18      0.71505   0.60560   1.25446
O19      0.29159   0.40436   1.25977
O20      0.39855   0.28907   1.24011
O21      0.60377   0.28397  -0.25460
O22      0.72104   0.39245  -0.25034
O23      0.29179   0.59522  -0.23505
O24      0.40017   0.70932  -0.26943
O25      0.49826   0.19753  -0.00852
O26      0.49885   0.19870  -0.50913
O27     -0.50138  -0.19842  -0.01750
O28     -0.50315  -0.19549  -0.51749
O29      0.19546  -0.50137   0.00886
O30      0.19669  -0.49928   0.50920
O31     -0.19931   0.50072   0.00401
O32     -0.19782   0.50170   0.50483
O33      0.99322   0.70961   0.50181
O34      1.03766   0.66468   0.04226
O35      0.00466   0.30062   0.47433
O36     -0.04287   0.33545   0.00927
O37      0.70946  -0.00495   0.49273
O38      0.66529  -0.02991   0.96698
O39      0.31833   1.02229   0.49813
O40      0.31598   1.01669   0.99837
#
#_symmetry_space_group_name_H-M  I -4 2 M
#_symmetry_Int_Tables_number  121
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.5000
#    2     8i     0.1475   0.1475   0.7060
#    3    16j     0.5464   0.1924  -0.2461
#
#   Coordination Sequence :
#
# PCOD7001953 SiB12O20        R =  0.0048  121
#   3
#   2  8 16
#    4   8   8  12  14  12   0   0   0   0
#    3   7  10  11  15  11   0   0   0   0
#    3   6  11  14  14  13   0   0   0   0
#
#_framework_density   24.18
#
