data_PCOD7000256
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7000256 R =  0.0084
Probable space group: P 4/M M M
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    8
_cell_length_a         15.0821
_cell_length_b         15.0821
_cell_length_c         10.6916
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2432.01
_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      0.74946   0.62347   0.49585
B2      0.24921   0.37476   0.49882
B3      0.38062   0.74533   0.50550
B4      0.61933   0.25466   0.50085
B5      0.24974   0.61896   0.50403
B6      0.75239   0.37897   0.50570
B7      0.62153   0.75307   0.49165
B8      0.37646   0.24513   0.50308
B9      0.77894   0.50330   0.32823
B10     -0.76908   0.49823   0.32371
B11      0.49690   0.77314   0.32126
B12      0.49729  -0.77146   0.32425
B13     -0.77697   0.49601  -0.32473
B14      0.77522   0.50018  -0.32419
B15      0.49998  -0.77635  -0.32292
B16      0.50465   0.77514  -0.32553
Si17      0.64462   0.50135  -0.14521
Si18     -0.63420   0.49802  -0.15136
Si19      0.50585   0.63658  -0.15134
Si20      0.50310  -0.63640  -0.15003
Si21     -0.63807   0.49657   0.14440
Si22      0.64111   0.50341   0.15114
Si23      0.49908  -0.63704   0.14667
Si24      0.50426   0.63762   0.14513
O1      0.68448   0.68718   0.48977
O2      0.77986   0.58445   0.38746
O3      0.76062   0.57439   0.60333
O4      0.31032   0.30769   0.50803
O5      0.23873   0.41922   0.38748
O6      0.22440   0.41931   0.60552
O7      0.31512   0.68226   0.51238
O8      0.42199   0.76053   0.39270
O9      0.42505   0.77053   0.61206
O10      0.68455   0.31825   0.50298
O11      0.57486   0.23704   0.39119
O12      0.57766   0.22975   0.60994
O13      0.23751   0.57537   0.39214
O14      0.22363   0.57511   0.61070
O15      0.77095   0.42799   0.40013
O16      0.77374   0.41860   0.61778
O17      0.57684   0.77548   0.38407
O18      0.58072   0.77373   0.60298
O19      0.41903   0.23084   0.39091
O20      0.42160   0.22334   0.61072
O21      0.73853   0.50178   0.21272
O22     -0.73605   0.49895   0.20354
O23      0.49945   0.73597   0.20366
O24      0.49754  -0.73532   0.20590
O25     -0.73153   0.49441  -0.21297
O26      0.74300   0.50352  -0.20359
O27      0.49928  -0.73488  -0.20818
O28      0.50918   0.73469  -0.21046
O29      0.58338   0.57594  -0.21065
O30      0.64933   0.51952   0.00266
O31      0.59984   0.40618  -0.17143
O32     -0.64313   0.47941  -0.00415
O33     -0.59001   0.59360  -0.17625
O34     -0.57188   0.42381  -0.21557
O35      0.52267   0.64385  -0.00290
O36      0.48382  -0.64202  -0.00205
O37     -0.58958   0.58983   0.16929
O38     -0.58016   0.41931   0.20920
O39      0.58266   0.58217   0.21138
O40      0.59269   0.41008   0.17578
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1     8q     0.7620   0.6390   0.5000
#    2     8t     0.7999   0.5000   0.3071
#    3     8t     0.6359   0.5000  -0.1496
#
#   Coordination Sequence :
#
# PCOD7000256 SiB2O5          R =  0.0084  123
#   3
#   8  8  8
#    3   5   8  11  13  13  10   8   8   0
#    3   6   9  11  12  11  10   9   9   0
#    4   8  11  11   9   8   9  11  11   0
#
#_framework_density    9.87
#
