data_PCOD7000988
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B2O7        PCOD7000988 R =  0.0097
Probable space group: P -4 3 M
;
_chemical_formula_sum  "Si2 B2 O7"
_cell_formula_units_Z    6
_cell_length_a         13.1117
_cell_length_b         13.1117
_cell_length_c         13.1117
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2254.12
_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      0.40766   0.41220   0.96466
B2      0.59235   0.58851   0.96039
B3      0.59217   0.40814   0.04202
B4      0.40515   0.59638   0.03244
B5      0.95489   0.39638   0.40969
B6      0.95811   0.58232   0.59701
B7      0.03382   0.58021   0.41428
B8      0.03346   0.39824   0.58951
B9      0.42260   0.96037   0.41033
B10      0.59658   0.96535   0.59075
B11      0.41760   0.04333   0.59342
B12      0.60253   0.03806   0.40648
Si13      0.58373   0.59143   0.74396
Si14     -0.58931  -0.58043   0.74558
Si15     -0.58916   0.58626  -0.75176
Si16      0.58876  -0.58189  -0.74562
Si17      0.74419   0.58491   0.58814
Si18      0.74016  -0.59267  -0.57987
Si19     -0.74525  -0.58602   0.58420
Si20     -0.74758   0.58105  -0.59335
Si21      0.58387   0.74353   0.57944
Si22     -0.59053   0.74273  -0.59067
Si23      0.57836  -0.74666  -0.59194
Si24     -0.58474  -0.74233   0.58999
O1      0.49577   0.37907   1.01158
O2      0.36871   0.50466   0.99607
O3      0.39289   0.38917   0.86317
O4      0.61327   0.61446   0.86101
O5      0.62762   0.49676   0.99733
O6      0.50118   0.62358   0.99945
O7      0.62299   0.38863   0.14040
O8      0.38233   0.61710   0.13286
O9      0.98893   0.49158   0.38041
O10      0.99625   0.35958   0.49912
O11      0.85441   0.37352   0.39015
O12      0.85994   0.61342   0.61750
O13      1.00208   0.61658   0.50775
O14      0.98562   0.48491   0.62532
O15      0.13282   0.59904   0.38500
O16      0.13646   0.38999   0.60609
O17      0.39056   1.00963   0.49759
O18      0.51748   0.98569   0.37296
O19      0.38901   0.86271   0.39222
O20      0.61217   0.86175   0.59511
O21      0.50706   1.00273   0.63115
O22      0.63224   1.01427   0.50469
O23      0.39291   0.14117   0.62250
O24      0.60791   0.13861   0.37703
O25      0.68406   0.54636   0.68847
O26      0.55018   0.69551   0.68779
O27      0.49110   0.51174   0.73796
O28     -0.69353  -0.54755   0.68909
O29     -0.54242  -0.67748   0.68545
O30     -0.68919   0.54324  -0.69469
O31     -0.55149   0.68830  -0.69377
O32     -0.49804   0.50433  -0.74933
O33      0.68572  -0.54494  -0.67961
O34      0.54334  -0.68265  -0.69099
O35      0.68438   0.68222   0.54263
O36      0.74437   0.49276   0.50765
O37      0.67764  -0.69189  -0.54406
O38     -0.68970  -0.69081   0.55178
O39     -0.73345  -0.50188   0.49593
O40     -0.69560   0.68700  -0.55804
O41      0.49357   0.72898   0.49768
O42      0.49184  -0.74377  -0.50552
#
#_symmetry_space_group_name_H-M  P -4 3 M
#_symmetry_Int_Tables_number  215
#
#   Starting Wyckoff positions:
#
#    1    12i     0.3999   0.3999   0.9489
#    2    12i     0.5812   0.5812   0.7521
#
#   Coordination Sequence :
#
# PCOD7000988 Si2B2O7         R =  0.0097  215
#   2
#  12 12
#    3   6  10  20  26  24  44  80  98   0
#    4   9  14  16  22  40  58  72  83   0
#
#_framework_density   10.65
#
