data_PCOD7002537
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7002537 R =  0.0040
Probable space group: P B A M
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_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    4
_cell_length_a         13.6624
_cell_length_b          7.1285
_cell_length_c         13.3009
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1295.40
_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      0.82415  -0.00862   0.41318
B2      0.17441   1.02315   0.55586
B3      0.67418   0.47972   0.56568
B4      0.32497   0.52548   0.42055
B5      0.55235   0.18421   0.57891
B6     -0.55228  -0.18119   0.39639
B7     -0.05479   0.69696   0.40417
B8      1.05388   0.31267   0.56738
Si9      0.13535   0.64801   0.49515
Si10     -0.13832  -0.63529   0.48627
Si11      0.36460   1.14430   0.48065
Si12      0.63647  -0.14171   0.49138
O1      0.73291  -0.08209   0.42978
O2      0.83884   0.18134   0.41953
O3      0.90234  -0.12875   0.40615
O4      0.15503   0.83453   0.56031
O5      0.26883   1.08304   0.54285
O6      0.09883   1.14731   0.54203
O7      0.59828   0.35537   0.57680
O8      0.65588   0.66719   0.55236
O9      0.76775   0.41370   0.55456
O10      0.23161   0.59327   0.43152
O11      0.34249   0.33609   0.42079
O12      0.40053   0.64918   0.40608
O13      0.60774   0.02425   0.56814
O14      0.45408   0.17580   0.55769
O15     -0.45335  -0.17200   0.41439
O16     -0.60619  -0.01870   0.40229
O17      0.04432   0.68198   0.42024
O18     -0.11278   0.54054   0.41493
O19      1.10774   0.47555   0.56837
O20      0.95390   0.32349   0.55866
#
#_symmetry_space_group_name_H-M  P B A M
#_symmetry_Int_Tables_number   55
#
#   Starting Wyckoff positions:
#
#    1     4h     0.8664   0.0150   0.5000
#    2     4h     0.5681   0.1838   0.5000
#    3     4h     0.1553   0.6553   0.5000
#
#   Coordination Sequence :
#
# PCOD7002537 SiB2O5          R =  0.0040   55
#   3
#   4  4  4
#    3   8  10  15  19  22  26  29  34  35
#    3   7  12  15  18  21  27  29  34  36
#    4   7  11  15  18  23  25  30  32  38
#
#_framework_density    9.26
#
