data_PCOD7002243
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B2O7        PCOD7002243 R =  0.0060
Probable space group: P 63/M C M
;
_chemical_formula_sum  "Si2 B2 O7"
_cell_formula_units_Z    6
_cell_length_a         15.0645
_cell_length_b         15.0645
_cell_length_c          9.8787
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1941.51
_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      0.32525   0.22850   0.24349
B2      0.77340   0.10338   0.25466
B3      0.89979   0.67540   0.25276
B4      0.67680   0.78184   0.75163
B5      0.22621   0.90363   0.74904
B6      0.10024   0.32957   0.75228
B7      0.22834   0.33350   0.25052
B8      0.09937   0.77700   0.25083
B9      0.67160   0.90173   0.25134
B10      0.77427   0.67540   0.75192
B11      0.89939   0.22436   0.75566
B12      0.32564   0.10342   0.74563
Si13      0.12221   0.24691   0.00176
Si14     -0.24154  -0.11927   0.00502
Si15      0.11860  -0.12112  -0.00265
Si16     -0.12021  -0.23965   0.50487
Si17      0.24421   0.12763   0.49481
Si18     -0.11774   0.12236   0.50148
Si19     -0.12252  -0.24221   0.00129
Si20      0.23785   0.12087  -0.00450
Si21     -0.12029   0.12273   0.00660
Si22      0.12313   0.24880   0.49928
Si23     -0.24333  -0.11931   0.49959
Si24      0.12075  -0.11340   0.49917
O1      0.30374   0.30713   0.24761
O2      0.31561   0.17842   0.36385
O3      0.31042   0.17537   0.12474
O4      0.82559   0.13991   0.37446
O5      0.82659   0.14253   0.13583
O6      0.69551   0.00271   0.25154
O7      0.99988   0.69634   0.25128
O8      0.86422   0.69013   0.37391
O9      0.86149   0.68847   0.13300
O10      0.70205   0.70583   0.74855
O11      0.68660   0.83371   0.63302
O12      0.68896   0.83238   0.87207
O13      0.30545   1.00366   0.74929
O14      0.17395   0.86811   0.62905
O15      0.17448   0.86284   0.86817
O16      0.13767   0.31803   0.63066
O17     -0.00108   0.30453   0.75739
O18      0.14153   0.31716   0.86994
O19      0.17660   0.31959   0.13047
O20      0.17663   0.32160   0.36991
O21      0.13646   0.82732   0.12978
O22      0.13617   0.83094   0.36942
O23      0.68466   0.86183   0.13280
O24      0.68409   0.86249   0.37081
O25      0.83017   0.68852   0.63592
O26      0.82115   0.68342   0.87445
O27      0.86450   0.17200   0.63558
O28      0.85838   0.17169   0.87423
O29      0.31525   0.14188   0.62421
O30      0.30820   0.14113   0.86343
O31      0.16695   0.17157  -0.02665
O32      0.00132   0.17770   0.03163
O33     -0.17294  -0.17204   0.03108
O34     -0.16668   0.00189  -0.01587
O35     -0.00218  -0.17165  -0.03113
O36      0.16747   0.00002   0.02279
O37     -0.17772  -0.17572   0.47646
O38      0.00003  -0.16226   0.52846
O39      0.17644   0.18064   0.52525
O40      0.17012   0.00699   0.46836
O41      0.00284   0.17482   0.47002
O42     -0.16548   0.00095   0.52265
#
#_symmetry_space_group_name_H-M  P 63/M C M
#_symmetry_Int_Tables_number  193
#
#   Starting Wyckoff positions:
#
#    1    12j     0.3973   0.2813   0.2500
#    2    12i     0.1305   0.2610   0.0000
#
#   Coordination Sequence :
#
# PCOD7002243 Si2B2O7         R =  0.0060  193
#   2
#  12 12
#    3   6  11  14  13  12  12  12  12   0
#    4   8  11  12  12  12  12  12  12   0
#
#_framework_density   12.36
#
