data_PCOD7002532
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B4O12       PCOD7002532 R =  0.0056
Probable space group: P B A N
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_chemical_formula_sum  "Si3 B4 O12"
_cell_formula_units_Z    2
_cell_length_a         14.8206
_cell_length_b          7.8852
_cell_length_c         15.6779
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma     90.000
_cell_volume          1832.17
_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      0.74789   0.24943  -0.00040
Si2      0.25038   0.75145   0.00357
B3      0.60449   0.05317   0.07270
B4     -0.10829   0.44594   0.07316
B5     -0.10618   0.05462  -0.07018
B6      0.60145   0.44191  -0.07085
B7     -0.60519  -0.05535  -0.06936
B8      1.10563   0.55414  -0.06627
B9      1.10369  -0.05530   0.07433
B10     -0.60601   0.55491   0.07479
Si11      0.46215   0.24854   0.00626
Si12      0.03190   0.24937   0.00516
Si13     -0.46556  -0.25157  -0.00086
Si14      0.96457  -0.25047  -0.00061
O1      0.68632   0.13149   0.05998
O2      0.68323   0.36268  -0.06037
O3      0.80928   0.37155   0.05788
O4      0.81147   0.13203  -0.05909
O5      0.31245   0.63576   0.06461
O6      0.18820   0.62987  -0.05450
O7      0.31346   0.86460  -0.05761
O8      0.18659   0.87169   0.06061
O9      0.52801   0.15234   0.07225
O10      0.59578  -0.11374   0.04783
O11     -0.03325   0.34316   0.07287
O12     -0.09707   0.61177   0.04787
O13     -0.03010   0.15362  -0.06421
O14     -0.09785  -0.11392  -0.04875
O15      0.52420   0.34606  -0.06270
O16      0.59601   0.61091  -0.04965
O17     -0.52845  -0.15374  -0.06889
O18     -0.59884   0.11024  -0.04238
O19      1.09448   0.38831  -0.04143
O20      1.02984   0.65499  -0.06777
O21      1.02758  -0.15462   0.06813
O22      1.09412   0.11358   0.05427
O23     -0.59958   0.38525   0.05534
O24     -0.52929   0.65185   0.06683
#
#_symmetry_space_group_name_H-M  P B A N
#_symmetry_Int_Tables_number   50
#
#   Starting Wyckoff positions:
#
#    1     2b     0.7500   0.2500   0.0000
#    2     8m     0.6112   0.0658   0.0208
#    3     4g     0.4430   0.2500   0.0000
#
#   Coordination Sequence :
#
# PCOD7002532 Si3B4O12        R =  0.0056   50
#   3
#   2  8  4
#    4   6  12  10  16  18  28  20  32   0
#    3   7   8  15  14  22  19  29  25   0
#    4   5  10  12  20  15  24  24  34   0
#
#_framework_density    7.64
#
