data_PCOD7000142
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si5B8O22       PCOD7000142 R =  0.0090
Probable space group: P -4 21 M
;
_chemical_formula_sum  "Si5 B8 O22"
_cell_formula_units_Z    2
_cell_length_a         13.5873
_cell_length_b         13.5873
_cell_length_c         15.7172
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2901.65
_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     -0.00038  -0.00086   0.49134
Si2      0.50448   0.50057   0.49112
B3     -0.16270   0.06574   0.59627
B4      0.16274  -0.07095   0.59101
B5      0.07588   0.16419  -0.60851
B6     -0.07223  -0.16883  -0.59597
B7      0.67165   0.57668  -0.60002
B8      0.33578   0.42652  -0.60091
B9      0.43074   0.66062   0.59310
B10      0.57327   0.33654   0.59746
Si11      0.34237   0.00847   0.53685
Si12     -0.34328  -0.00660   0.54695
Si13      0.00515  -0.34660  -0.54719
Si14     -0.00572   0.33724  -0.54660
Si15      0.15651   0.50175  -0.54838
Si16      0.84414   0.49048  -0.54143
Si17      0.49468   0.15886   0.54382
Si18      0.50395   0.84298   0.54037
B19     -0.10302   0.25742  -0.39692
B20      0.11124  -0.26007  -0.40500
B21      0.26833   0.11029   0.38554
B22     -0.25650  -0.10715   0.40215
B23      0.61507   0.76117   0.39958
B24      0.40006   0.23945   0.39257
B25      0.23765   0.60298  -0.40075
B26      0.76519   0.39011  -0.39251
O1     -0.10214   0.01467   0.54185
O2      0.08818  -0.01336   0.55887
O3      0.02173   0.09246   0.43132
O4     -0.00790  -0.09847   0.43337
O5      0.49165   0.59459   0.55262
O6      0.52456   0.40405   0.54785
O7      0.59450   0.51845   0.42632
O8      0.40505   0.48638   0.43667
O9     -0.25609   0.02883   0.60925
O10     -0.14332   0.16453   0.60593
O11      0.25459  -0.02888   0.59801
O12      0.15672  -0.17117   0.58181
O13      0.03441   0.25651  -0.61336
O14      0.17600   0.15152  -0.61424
O15     -0.03885  -0.26323  -0.60945
O16     -0.17012  -0.15447  -0.57788
O17      0.76289   0.53356  -0.60631
O18      0.66438   0.67533  -0.58198
O19      0.24177   0.46257  -0.61106
O20      0.35188   0.32724  -0.59402
O21      0.46253   0.75644   0.60082
O22      0.33213   0.63902   0.59680
O23      0.53083   0.24512   0.60691
O24      0.67256   0.34948   0.60920
O25      0.40184   0.09817   0.58002
O26      0.29368   0.04520   0.44895
O27      0.41636  -0.08132   0.51804
O28     -0.29226  -0.03824   0.45833
O29     -0.41544   0.08442   0.52764
O30     -0.40641  -0.09744   0.58362
O31      0.04131  -0.29026  -0.46246
O32      0.09582  -0.40702  -0.58773
O33     -0.07961  -0.42273  -0.51922
O34      0.08208   0.41312  -0.52623
O35     -0.03747   0.28098  -0.46048
O36     -0.09804   0.39855  -0.58261
O37      0.20794   0.53592  -0.46076
O38      0.78893   0.45560  -0.45581
O39      0.46530   0.20867   0.45411
O40      0.54154   0.79199   0.45359
O41     -0.15881   0.33239  -0.36299
O42      0.16738  -0.33374  -0.36910
O43      0.34443   0.16707   0.35422
O44     -0.32730  -0.16553   0.36460
#
#_symmetry_space_group_name_H-M  P -4 21 M
#_symmetry_Int_Tables_number  113
#
#   Starting Wyckoff positions:
#
#    1     2b     0.0000   0.0000   0.5000
#    2     8f    -0.1619   0.0847   0.5800
#    3     8f     0.3578  -0.0189   0.5360
#    4     8f    -0.0817   0.2723  -0.4061
#
#   Coordination Sequence :
#
# PCOD7000142 Si5B8O22        R =  0.0090  113
#   4
#   2  8  8  8
#    4   8  12  16  20  24  28  36  40  44
#    3   8  11  17  20  23  29  34  39  43
#    4   8  12  16  21  27  31  33  37  43
#    3   6  11  15  19  24  28  34  38  40
#
#_framework_density    8.96
#
