data_PCOD7002182
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B8O18       PCOD7002182 R =  0.0040
Probable space group: P 42/M C M
;
_chemical_formula_sum  "Si3 B8 O18"
_cell_formula_units_Z    2
_cell_length_a         14.1757
_cell_length_b         14.1757
_cell_length_c          9.0700
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1822.62
_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      0.00481   0.00055   0.25207
Si2      0.00125   0.00063   0.75106
Si3     -0.10911  -0.10817   0.50146
Si4      0.11355   0.11040   0.50158
Si5      0.11172  -0.11055   0.00043
Si6     -0.10651   0.11071   0.00245
B7      0.04987  -0.30719   0.00196
B8     -0.04486   0.30711  -0.00011
B9      0.30909   0.04621   0.50619
B10     -0.30514  -0.04317   0.49551
B11     -0.04525  -0.30658   0.50160
B12      0.04582   0.30737   0.49963
B13     -0.30350   0.04255  -0.00219
B14      0.30719  -0.03916   0.00213
B15     -0.40325   0.00034   0.24640
B16      0.40348   0.00770   0.25166
B17      0.00220  -0.40323  -0.24867
B18     -0.00005   0.40331  -0.25051
B19      0.40701  -0.00031  -0.24587
B20     -0.39968   0.00268  -0.25287
B21      0.00134   0.40413   0.24949
B22      0.00212  -0.40234   0.25232
O1     -0.06244  -0.06091   0.35775
O2      0.07402   0.06315   0.35297
O3      0.06565  -0.06878   0.14855
O4     -0.05731   0.06780   0.14749
O5     -0.06754  -0.06219   0.64979
O6      0.06833   0.06247   0.64571
O7      0.06375  -0.06634   0.85532
O8     -0.06043   0.06917   0.85417
O9     -0.22155  -0.09186   0.49619
O10     -0.08807  -0.21985   0.50115
O11      0.22649   0.09672   0.50663
O12      0.09013   0.22141   0.50119
O13      0.09801  -0.22347  -0.00149
O14      0.22269  -0.08644  -0.00047
O15     -0.09401   0.22369   0.00325
O16     -0.21722   0.08610   0.00554
O17      0.03392  -0.35564  -0.12662
O18      0.03629  -0.35311   0.13361
O19     -0.03271   0.35314  -0.13171
O20     -0.03198   0.35645   0.12865
O21      0.35852   0.03809   0.37666
O22      0.35700   0.03439   0.63661
O23     -0.35287  -0.03201   0.36522
O24     -0.35331  -0.03106   0.62535
O25     -0.03308  -0.35409   0.37123
O26     -0.03001  -0.35348   0.63190
O27      0.03416   0.35420   0.36857
O28      0.03473   0.35591   0.62940
O29     -0.35592   0.03183   0.12407
O30     -0.34852   0.03594  -0.13563
O31      0.35127  -0.02478   0.13491
O32      0.36001  -0.03342  -0.12427
O33     -0.50002   0.00022   0.24900
O34     -0.00153  -0.49999  -0.24888
O35      0.50373   0.00114  -0.24779
O36      0.00226   0.50088   0.25116
#
#_symmetry_space_group_name_H-M  P 42/M C M
#_symmetry_Int_Tables_number  132
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.2500
#    2     4j    -0.1192  -0.1192   0.5000
#    3     8n     0.0584  -0.3059   0.0000
#    4     8l    -0.4113   0.0000   0.2500
#
#   Coordination Sequence :
#
# PCOD7002182 Si3B8O18        R =  0.0040  132
#   4
#   2  4  8  8
#    4  10  16  22  28  34  56  82 116 126
#    4   9  16  22  28  40  54  82 104 129
#    3   7  12  19  28  38  53  65  90 118
#    3   6  11  19  30  41  50  65  88 119
#
#_framework_density   12.07
#
