data_PCOD7001574
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B2O7        PCOD7001574 R =  0.0077
Probable space group: C M M M
;
_chemical_formula_sum  "Si2 B2 O7"
_cell_formula_units_Z    4
_cell_length_a         13.6880
_cell_length_b          8.0027
_cell_length_c         15.8986
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1741.55
_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      0.86063   0.69174   0.49911
Si2      0.14701   0.29857   0.49220
Si3      0.14512   0.69838   0.50325
Si4      0.85928   0.29602   0.50079
Si5      0.37128   0.19095   0.49832
Si6      0.63876   0.79925   0.49802
Si7      0.63837   0.18825   0.49483
Si8      0.37119   0.79822   0.50530
B9      0.00405   0.16394   0.38678
B10      0.00798  -0.17011   0.38919
B11      0.00249   0.16686  -0.39579
B12     -0.00392  -0.16985  -0.39169
B13      0.50482   0.65417   0.38715
B14      0.50825   0.32849   0.38201
B15      0.50738   0.65811  -0.38258
B16      0.50360   0.33508  -0.38809
O1      0.84618   0.49395   0.48787
O2      0.75541   0.78155   0.50199
O3      0.92222   0.76642   0.42124
O4      0.91677   0.73363   0.58581
O5      0.14667   0.49753   0.50635
O6      0.25672   0.22792   0.48716
O7      0.08772   0.25055   0.40785
O8      0.09119   0.21271   0.57066
O9      0.25536   0.76689   0.50315
O10      0.09291   0.75670   0.41730
O11      0.08570   0.77201   0.58243
O12      0.75433   0.20767   0.50634
O13      0.91835   0.22070   0.42156
O14      0.92176   0.26270   0.58512
O15      0.42865   0.24544   0.41414
O16      0.39096  -0.00452   0.51480
O17      0.41466   0.29602   0.57642
O18      0.59496   0.69634   0.41945
O19      0.61103   0.99338   0.48614
O20      0.58939   0.73038   0.58321
O21      0.59890   0.28667   0.41335
O22      0.58495   0.26078   0.57755
O23      0.42371   0.72932   0.42148
O24      0.41788   0.70618   0.58595
O25      0.01113  -0.00358   0.36822
O26     -0.01468  -0.00045  -0.38128
O27      0.49496   0.49266   0.35814
O28      0.51515   0.49421  -0.35655
#
#_symmetry_space_group_name_H-M  C M M M
#_symmetry_Int_Tables_number   65
#
#   Starting Wyckoff positions:
#
#    1     8q     0.8489   0.6826   0.5000
#    2     8n     0.0000   0.1672   0.3800
#
#   Coordination Sequence :
#
# PCOD7001574 Si2B2O7         R =  0.0077   65
#   2
#   8  8
#    4   9  12  15  20  24  28  33  36  39
#    3   7  13  18  20  24  28  30  36  42
#
#_framework_density    9.19
#
