data_PCOD7002617
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B2O7        PCOD7002617 R =  0.0042
Probable space group: P -4 M 2
;
_chemical_formula_sum  "Si2 B2 O7"
_cell_formula_units_Z    2
_cell_length_a          7.4303
_cell_length_b          7.4303
_cell_length_c         16.2273
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume           895.91
_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      0.70581   0.70274   0.00617
Si2      0.29355   0.29561  -0.00158
Si3      0.70258   0.29513   0.00049
Si4      0.29959   0.70373   0.00035
B5      0.17888  -0.00383  -0.10072
B6     -0.18055  -0.00370  -0.09765
B7      0.00416  -0.17850   0.10252
B8     -0.00174   0.18157   0.09996
O1      0.73277   0.50053  -0.02747
O2      0.50047   0.72649   0.03607
O3      0.74145   0.84167  -0.06836
O4      0.84362   0.74311   0.08033
O5      0.49721   0.26434   0.02911
O6      0.27272   0.50094  -0.03235
O7      0.24811   0.15927  -0.07589
O8      0.15468   0.26092   0.07313
O9      0.74947   0.15951  -0.07395
O10      0.83525   0.25240   0.07661
O11      0.26473   0.84325  -0.07380
O12      0.15934   0.74321   0.07384
O13     -0.00157  -0.01203  -0.11917
O14      0.00511   0.00227   0.12086
#
#_symmetry_space_group_name_H-M  P -4 M 2
#_symmetry_Int_Tables_number  115
#
#   Starting Wyckoff positions:
#
#    1     4h     0.7040   0.7040   0.0000
#    2     4j     0.2031   0.0000  -0.1227
#
#   Coordination Sequence :
#
# PCOD7002617 Si2B2O7         R =  0.0042  115
#   2
#   4  4
#    4   9  13  16  22  26  29  35  38  42
#    3   8  13  18  21  25  30  35  37  44
#
#_framework_density    8.93
#
