data_PCOD7002472
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B2O7        PCOD7002472 R =  0.0047
Probable space group: P 6/M M M
;
_chemical_formula_sum  "Si2 B2 O7"
_cell_formula_units_Z    3
_cell_length_a         13.1894
_cell_length_b         13.1894
_cell_length_c          6.7489
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          1016.76
_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      0.60065   0.18274  -0.00339
Si2     -0.17971   0.40985   0.00510
Si3      0.59232   0.40196  -0.00269
Si4      0.41458  -0.18641  -0.00338
Si5      0.18880   0.59348   0.00537
Si6      0.40901   0.58688   0.00206
B7      0.50692  -0.00179   0.29412
B8      0.00449   0.50383   0.30224
B9      0.50356   0.49505   0.29679
B10      0.00467   0.50226  -0.29188
B11      0.50792  -0.00159  -0.29961
B12      0.50213   0.49779  -0.29766
O1      0.53932   0.26214  -0.01118
O2      0.55789   0.10192   0.19196
O3      0.56703   0.10204  -0.19816
O4      0.74056   0.26899   0.00528
O5     -0.09941   0.45310   0.20053
O6     -0.09930   0.45145  -0.19051
O7     -0.26675   0.46277   0.00205
O8      0.54773   0.43555   0.19523
O9      0.55254   0.44426  -0.19605
O10      0.45657  -0.10545   0.19177
O11      0.45737  -0.10592  -0.19894
O12      0.27385  -0.26643  -0.00327
O13      0.46898  -0.27227  -0.00080
O14      0.26903   0.53295   0.00981
O15      0.10853   0.55781   0.20098
O16      0.10838   0.55107  -0.19020
O17      0.45134   0.54678   0.19504
O18      0.44447   0.54372  -0.19563
O19      0.50698  -0.00165   0.49720
O20      0.00472   0.49846   0.50503
O21      0.49639   0.48985   0.49962
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Starting Wyckoff positions:
#
#    1     6l     0.5829   0.1659   0.0000
#    2     6i     0.5000   0.0000   0.3348
#
#   Coordination Sequence :
#
# PCOD7002472 Si2B2O7         R =  0.0047  191
#   2
#   6  6
#    4   7  12  22  32  40  58  86 106 123
#    3   7  14  19  27  46  59  71 106 135
#
#_framework_density   11.80
#
