data_PCOD7000006
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
SiB2O5         PCOD7000006 R =  0.0095
Probable space group: P 4 B M
;
_chemical_formula_sum  "Si B2 O5"
_cell_formula_units_Z    8
_cell_length_a         13.4864
_cell_length_b         13.4864
_cell_length_c         15.6157
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          2840.22
_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      0.66197   0.49248   0.01608
Si2      0.34639   0.50671   0.01282
Si3      0.51140   0.65919   0.00974
Si4      0.49608   0.33896   0.02161
Si5      0.15926   0.01501   0.01171
Si6      0.84126   0.98753   0.01195
Si7      0.01617   0.84114   0.01404
Si8      0.98510   0.15968   0.00953
B9      0.50160   0.36803   0.20106
B10     -0.49364  -0.36321   0.19274
B11     -0.36178   0.49813   0.19746
B12      0.36995  -0.49160   0.19439
B13      0.98806   0.13920   0.19112
B14      0.00963   0.86818   0.19325
B15      0.13235   0.01365   0.19221
B16      0.86472   0.99502   0.19171
B17      0.00177   0.63652  -0.03586
B18      0.00239  -0.63715  -0.02305
B19     -0.63584   0.00170  -0.02512
B20      0.63981   0.00056  -0.05109
B21      0.49331  -0.13639  -0.05229
B22      0.51143   1.13556  -0.01535
B23     -0.13385   0.50351  -0.02316
B24      1.14129   0.49192  -0.03878
O1      0.60972   0.59567  -0.01018
O2      0.59219   0.40036  -0.00932
O3      0.68194   0.49124   0.11785
O4      0.76676   0.48648  -0.03324
O5      0.41615   0.59550  -0.02005
O6      0.39878   0.40110  -0.00379
O7      0.24202   0.50508  -0.03720
O8      0.32755   0.51586   0.11449
O9      0.50963   0.76444  -0.03874
O10      0.50416   0.67721   0.11174
O11      0.50259   0.31989   0.12320
O12      0.49699   0.23496  -0.02921
O13      0.17868   0.01365   0.11358
O14      0.26524   0.02226  -0.03574
O15      0.08905   0.10679  -0.01305
O16      0.10638  -0.08788  -0.01463
O17      0.81804   0.99411   0.11315
O18      0.91263   0.89479  -0.00765
O19      0.89468   1.08872  -0.01785
O20      0.73791   0.97741  -0.03895
O21      0.02100   0.82062   0.11584
O22      0.01856   0.73664  -0.03572
O23      0.98050   0.18101   0.11095
O24      0.98091   0.26509  -0.03922
O25      0.58840   0.41462   0.22514
O26      0.41505   0.42012   0.21609
O27     -0.58033  -0.40715   0.22063
O28     -0.40769  -0.41253   0.21474
O29      1.07929   0.09849   0.21133
O30      0.90728   0.08348   0.21631
O31     -0.08173   0.91023   0.20996
O32      0.08987   0.92527   0.21764
O33     -0.09149   0.59550  -0.03385
O34      0.08246   0.57461  -0.03130
O35     -0.07337  -0.57425  -0.00090
O36      0.09618  -0.59918  -0.03386
O37     -0.59694  -0.09145  -0.03825
O38     -0.57083   0.07680  -0.00539
O39      0.57413  -0.07580  -0.06490
O40      0.60190   0.09226  -0.03104
#
#_symmetry_space_group_name_H-M  P 4 B M
#_symmetry_Int_Tables_number  100
#
#   Starting Wyckoff positions:
#
#    1     8d     0.6599   0.4658   0.0128
#    2     8d     0.4980   0.3635   0.1936
#    3     8d     0.0118   0.6485  -0.0391
#
#   Coordination Sequence :
#
# PCOD7000006 SiB2O5          R =  0.0095  100
#   3
#   8  8  8
#    4   7   9  13  20  26  27  27  33  41
#    3   4   5   8  13  20  26  27  27  33
#    3   6  12  17  17  19  27  34  36  37
#
#_framework_density    8.45
#
