data_PCOD7003196
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B2O7        PCOD7003196 R =  0.0059
Probable space group: P -4 2 M
;
_chemical_formula_sum  "Si2 B2 O7"
_cell_formula_units_Z    4
_cell_length_a         15.6175
_cell_length_b         15.6175
_cell_length_c          9.6885
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2363.08
_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      0.13918  -0.00262  -0.00492
Si2      0.86224  -0.00147   0.00176
Si3     -0.00248   0.85943  -0.00313
Si4      0.00435   0.13727   0.00490
B5      0.07204  -0.19400   0.24751
B6     -0.07269   0.19453   0.25052
B7     -0.19575  -0.07360  -0.25057
B8      0.19354   0.07434  -0.25409
B9     -0.07671  -0.19640  -0.25270
B10      0.07383   0.19553  -0.24822
B11      0.19307  -0.07383   0.24595
B12     -0.19344   0.07300   0.24823
Si13     -0.14103   0.00089   0.50146
Si14      0.13620  -0.00189   0.49868
Si15     -0.00376   0.13878   0.50434
Si16     -0.00061  -0.13863   0.50010
O1      0.08516   0.07892   0.04782
O2      0.19637   0.02604  -0.13536
O3      0.19995  -0.03389   0.11978
O4      0.07462  -0.07822  -0.04855
O5      0.92591   0.07599  -0.03718
O6      0.80539  -0.02605  -0.13115
O7      0.80081   0.02776   0.12678
O8      0.91721  -0.08384   0.04814
O9      0.02915   0.80068   0.12371
O10     -0.03108   0.80035  -0.13121
O11     -0.02358   0.19688   0.13283
O12      0.02962   0.19631  -0.12528
O13      0.14833  -0.14986   0.24898
O14      0.02553  -0.19606   0.36811
O15     -0.14784   0.14845   0.24642
O16     -0.03060   0.19805   0.37523
O17     -0.15179  -0.15001  -0.25125
O18     -0.20168  -0.03044  -0.37400
O19      0.14989   0.15080  -0.25068
O20      0.19674   0.03051  -0.37727
O21     -0.03167  -0.19901  -0.37480
O22      0.02722   0.19762  -0.36862
O23      0.19300  -0.02582   0.36516
O24     -0.19824   0.02865   0.37070
O25     -0.08513   0.08206   0.55100
O26     -0.07736  -0.07528   0.45725
O27      0.07208   0.07504   0.45883
O28      0.08130  -0.08362   0.54785
#
#_symmetry_space_group_name_H-M  P -4 2 M
#_symmetry_Int_Tables_number  111
#
#   Starting Wyckoff positions:
#
#    1     4i     0.1603   0.0000   0.0000
#    2     8o     0.0904  -0.2117   0.2384
#    3     4k    -0.1498   0.0000   0.5000
#
#   Coordination Sequence :
#
# PCOD7003196 Si2B2O7         R =  0.0059  111
#   2
#   8  8
#    4   7   8   8   8   8   8   8   8   0
#    3   6   9   9   8   8   8   8   8   0
#
#_framework_density    6.77
#
