data_PCOD7002659
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B6O13       PCOD7002659 R =  0.0053
Probable space group: P 42/M C M
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_chemical_formula_sum  "Si2 B6 O13"
_cell_formula_units_Z    4
_cell_length_a         13.2163
_cell_length_b         13.2163
_cell_length_c         14.2480
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2488.72
_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     -0.00034   0.47736   0.15468
B2      0.51423   0.00186   0.66611
B3     -0.00186   0.50239   0.34202
B4      0.51879  -0.00102   0.84940
B5     -0.00005   0.49942   0.84253
B6      0.51446  -0.00081   0.33946
B7     -0.00289   0.49025   0.65712
B8      0.49745   0.00314   0.15293
B9     -0.19276   0.51384   0.09302
B10      0.18707  -0.48633   0.08589
B11     -0.49845  -0.18683   0.59670
B12      0.47698   0.18820   0.60034
B13      0.18516   0.50366   0.40883
B14     -0.19337  -0.47987   0.40750
B15      0.47808  -0.18968  -0.09436
B16     -0.49525   0.19133  -0.09058
B17      0.18968  -0.45724  -0.09887
B18     -0.19188   0.51890  -0.09356
B19      0.50044   0.18392   0.41363
B20     -0.49526  -0.19084   0.40850
B21     -0.19391  -0.47835   0.59532
B22      0.18838   0.48657   0.59176
B23     -0.50950   0.19278   0.09305
B24      0.48559  -0.18795   0.09096
Si25     -0.33729   0.49473   0.24932
Si26      0.32560   0.50273   0.24543
Si27      0.49468  -0.33135  -0.25174
Si28      0.50146   0.33631  -0.24764
Si29      0.33327   0.50300  -0.25434
Si30     -0.33552   0.50431  -0.24737
Si31      0.49416   0.33050   0.25735
Si32      0.49417  -0.33228   0.24971
O1      0.00515   0.46998   0.25073
O2     -0.09275   0.49858   0.11502
O3      0.08711   0.49522   0.10528
O4      0.54914  -0.00030   0.75701
O5      0.47344   0.09070   0.63313
O6      0.48979  -0.08791   0.62344
O7      0.08431   0.52159   0.39267
O8     -0.09415   0.52623   0.37977
O9      0.47611  -0.08881   0.88271
O10      0.49512   0.09011   0.89011
O11     -0.00176   0.46609   0.75105
O12     -0.09087   0.52281   0.88408
O13      0.08927   0.53778   0.87643
O14      0.53098   0.00407   0.24424
O15      0.48571   0.08552   0.38585
O16      0.49212  -0.09333   0.37802
O17      0.08860   0.50417   0.61324
O18     -0.09334   0.52116   0.61950
O19      0.47295  -0.08741   0.11188
O20      0.47045   0.09289   0.11155
O21     -0.21829   0.52176  -0.00030
O22     -0.26728   0.49300   0.15702
O23      0.21400  -0.46579  -0.00531
O24      0.25993  -0.50978   0.15092
O25     -0.49100  -0.21019   0.50307
O26     -0.47344  -0.25854   0.66243
O27      0.50012   0.20563   0.50789
O28      0.47669   0.26851   0.66131
O29      0.21745   0.48726   0.49911
O30      0.25132   0.50624   0.33500
O31     -0.21741  -0.48113   0.50133
O32     -0.26717  -0.49527   0.34132
O33      0.48743  -0.21704  -0.00164
O34      0.46613  -0.26244  -0.16216
O35     -0.49253   0.22173   0.00169
O36     -0.48085   0.26173  -0.15986
O37      0.26379  -0.47020  -0.16491
O38     -0.26146   0.48801  -0.15899
O39      0.48853   0.26050   0.34970
O40     -0.50260  -0.26966   0.34638
O41     -0.26817  -0.46892   0.66174
O42      0.25962   0.47167   0.66032
O43     -0.51222   0.26215   0.16419
O44      0.50241  -0.25574   0.16205
O45     -0.40047   0.39120   0.25653
O46     -0.41254   0.58993   0.24536
O47      0.40116   0.40851   0.25716
O48      0.38922   0.60633   0.24155
O49      0.39897  -0.39912  -0.28268
O50      0.58765  -0.40441  -0.22522
O51      0.40714   0.41046  -0.22790
O52      0.60200   0.40186  -0.26659
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Starting Wyckoff positions:
#
#    1     8k     0.0000   0.5000   0.1570
#    2    16p    -0.1967   0.4880   0.1100
#    3     8m    -0.3501   0.5000   0.2500
#
#   Coordination Sequence :
#
# PCOD7002659 Si2B6O13        R =  0.0053  132
#   3
#   8 16  8
#    3   6   9  20  35  45  52  61  85 128
#    3   7  13  21  32  43  53  69  96 131
#    4   9  16  23  28  38  60  89 116 131
#
#_framework_density   12.86
#
