data_PCOD7000618
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B2O7        PCOD7000618 R =  0.0076
Probable space group: P 2 2 21
;
_chemical_formula_sum  "Si2 B2 O7"
_cell_formula_units_Z    2
_cell_length_a         19.4176
_cell_length_b          5.8021
_cell_length_c          9.0464
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1019.19
_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      0.49911   0.18744   0.24331
Si2      0.50633   0.81580   0.74260
B3      0.60738   0.10430  -0.12379
B4     -0.60225  -0.10280   0.37833
B5     -0.59766   0.11859   0.62338
B6      0.60205  -0.11742   0.12098
Si7      0.53482   0.49391  -0.00578
Si8     -0.53125   0.50674   0.49365
O1      0.56359   0.01972   0.21369
O2      0.48502   0.34380   0.09916
O3      0.43198   0.03235   0.27725
O4      0.51450   0.35229   0.38306
O5      0.51812   0.66176   0.59688
O6      0.49090   0.65110   0.88209
O7      0.44163   0.98571   0.71717
O8      0.57367   0.97074   0.77345
O9      0.63112  -0.00911   0.00033
O10      0.58354   0.32465  -0.10043
O11     -0.62619   0.00620   0.50381
O12     -0.58021  -0.32635   0.39745
O13     -0.57721   0.34213   0.59788
O14      0.58139  -0.34142   0.09785
#
#_symmetry_space_group_name_H-M  P 2 2 21
#_symmetry_Int_Tables_number   17
#
#   Starting Wyckoff positions:
#
#    1     2d     0.5000   0.2159   0.2500
#    2     4e     0.5910   0.1372  -0.1052
#    3     2b     0.5358   0.5000   0.0000
#
#   Coordination Sequence :
#
# PCOD7000618 Si2B2O7         R =  0.0076   17
#   3
#   2  4  2
#    4   8  12  16  22  28  30  34  40  42
#    3   6  11  15  19  25  29  34  40  41
#    4   8  12  18  22  24  32  36  36  46
#
#_framework_density    7.85
#
