data_PCOD7000261
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B2O7        PCOD7000261 R =  0.0070
Probable space group: P 4/M M M
;
_chemical_formula_sum  "Si2 B2 O7"
_cell_formula_units_Z    4
_cell_length_a         13.8738
_cell_length_b         13.8738
_cell_length_c          4.9629
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           955.27
_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      0.19622   0.32872   0.49304
B2      0.79826   0.66850   0.47942
B3      0.66451   0.19437   0.47516
B4      0.33002   0.79927   0.49906
B5      0.79516   0.32766   0.51506
B6      0.19898   0.66909   0.48040
B7      0.33249   0.20040   0.49753
B8      0.66542   0.79579   0.49081
Si9      0.27047   0.11617  -0.00063
Si10     -0.27180  -0.11717  -0.01086
Si11     -0.11957   0.26925   0.00920
Si12      0.11373  -0.26747  -0.01934
Si13     -0.27355   0.11243  -0.02243
Si14      0.26701  -0.11422  -0.00482
Si15      0.11075   0.26817  -0.00455
Si16     -0.11666  -0.26701  -0.02236
O1      0.28689   0.28865   0.48985
O2      0.14310   0.32808   0.25881
O3      0.14597   0.32618   0.73199
O4      0.70629   0.70542   0.49969
O5      0.84332   0.67292   0.23242
O6      0.85535   0.67679   0.70488
O7      0.70593   0.28415   0.50020
O8      0.66200   0.15356   0.22249
O9      0.67439   0.13469   0.69478
O10      0.29038   0.70808   0.49706
O11      0.32122   0.85199   0.26611
O12      0.32827   0.84929   0.73851
O13      0.85199   0.32007   0.28958
O14      0.84087   0.33304   0.76113
O15      0.15337   0.67193   0.23448
O16      0.14270   0.67696   0.70760
O17      0.32987   0.14678   0.26483
O18      0.32982   0.15112   0.73758
O19      0.67014   0.84216   0.24610
O20      0.67221   0.85228   0.71797
O21      0.25798   0.00112  -0.00958
O22      0.16551   0.16571   0.00091
O23     -0.26206  -0.00203   0.01214
O24     -0.16447  -0.16151  -0.01926
O25     -0.16978   0.16457  -0.01161
O26     -0.00448   0.25643  -0.00976
O27      0.16140  -0.16162  -0.01609
O28     -0.00141  -0.25767  -0.00069
#
#_symmetry_space_group_name_H-M  P 4/M M M
#_symmetry_Int_Tables_number  123
#
#   Starting Wyckoff positions:
#
#    1     8q     0.2145   0.3427   0.5000
#    2     8p     0.2764   0.1231   0.0000
#
#   Coordination Sequence :
#
# PCOD7000261 Si2B2O7         R =  0.0070  123
#   2
#   8  8
#    3   6  11  16  18  17  16   0   0   0
#    4   8  12  15  16  16  16   0   0   0
#
#_framework_density   16.75
#
