data_PCOD7000899
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B4O12       PCOD7000899 R =  0.0078
Probable space group: P 6/M M M
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_chemical_formula_sum  "Si3 B4 O12"
_cell_formula_units_Z    4
_cell_length_a         16.8534
_cell_length_b         16.8534
_cell_length_c         12.5880
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          3096.45
_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      0.33642   0.66594   0.18043
B2      0.67005   0.33509   0.18441
B3      0.66507   0.33503   0.80934
B4      0.33254   0.66448   0.81458
B5      0.24226   0.48083   0.14507
B6     -0.48058  -0.23901   0.14622
B7      0.24187  -0.24682   0.13655
B8     -0.23443  -0.48018   0.14057
B9      0.48677   0.24328   0.14740
B10     -0.24090   0.24053   0.15252
B11      0.48516   0.24124  -0.14700
B12     -0.24241  -0.48151  -0.15045
B13     -0.24542   0.24193  -0.14088
B14     -0.48393  -0.24297  -0.14961
B15      0.24240   0.48011  -0.14583
B16      0.24585  -0.23910  -0.15341
Si17     -0.45788  -0.34956   0.00337
Si18      0.35109  -0.10274  -0.00993
Si19      0.10465   0.44813  -0.00291
Si20      0.46709   0.35606   0.00203
Si21     -0.35113   0.10203   0.00089
Si22     -0.10323  -0.45945  -0.00104
Si23     -0.34673  -0.45500  -0.00570
Si24     -0.10593   0.34909   0.00960
Si25      0.45939   0.10291   0.00153
Si26      0.35619   0.46169   0.00073
Si27      0.10704  -0.36048  -0.00816
Si28     -0.45841  -0.10302  -0.01025
O1      0.28920   0.57207   0.17229
O2      0.29032   0.71381   0.17609
O3      0.43053   0.71167   0.18245
O4      0.57590   0.28912   0.18325
O5      0.71402   0.28506   0.18645
O6      0.71777   0.42780   0.16502
O7      0.57102   0.28715   0.80764
O8      0.71330   0.29040   0.82670
O9      0.70878   0.42890   0.81551
O10      0.28024   0.57148   0.82920
O11      0.29268   0.71840   0.81150
O12      0.42641   0.70643   0.81734
O13      0.15489   0.44562   0.10477
O14      0.29144   0.44309   0.10268
O15     -0.44084  -0.28742   0.10779
O16     -0.45778  -0.15893   0.09328
O17      0.29097  -0.16189   0.09011
O18      0.15468  -0.30533   0.09978
O19     -0.14527  -0.44428   0.10680
O20     -0.28140  -0.44135   0.09462
O21      0.45260   0.29644   0.10787
O22      0.45399   0.15753   0.10389
O23     -0.29032   0.15709   0.10215
O24     -0.15211   0.29509   0.11799
O25      0.45142   0.29216  -0.10032
O26      0.45931   0.15665  -0.10439
O27     -0.15944  -0.45467  -0.10194
O28     -0.29039  -0.44034  -0.11440
O29     -0.30098   0.15288  -0.10790
O30     -0.16161   0.28746  -0.09135
O31     -0.44623  -0.28983  -0.10127
O32     -0.45289  -0.15453  -0.11554
O33      0.15447   0.43497  -0.10530
O34      0.29967   0.45069  -0.10679
O35      0.29593  -0.15017  -0.11771
O36      0.16191  -0.29528  -0.10715
O37     -0.38539  -0.38516   0.00056
O38     -0.56064  -0.43467   0.00798
O39      0.37142   0.00115  -0.00101
O40      0.44809  -0.09947  -0.01139
O41     -0.00173   0.37016   0.00196
O42      0.11140   0.54663  -0.01231
O43      0.39454   0.39144   0.00060
O44      0.56992   0.44108  -0.00167
O45     -0.37029  -0.00174  -0.00336
O46     -0.44831   0.09780   0.00681
O47      0.00297  -0.38162  -0.01168
O48     -0.10933  -0.55753   0.00476
#
#_symmetry_space_group_name_H-M  P 6/M M M
#_symmetry_Int_Tables_number  191
#
#   Starting Wyckoff positions:
#
#    1     4h     0.3333   0.6667   0.2085
#    2    12o     0.2323   0.4647   0.1752
#    3    12p    -0.4637  -0.3612   0.0000
#
#   Coordination Sequence :
#
# PCOD7000899 Si3B4O12        R =  0.0078  191
#   3
#   4 12 12
#    3   6   9  13  12  18  18  30  30   0
#    3   7  11  12  14  14  22  26  28   0
#    4   8  10  10  13  18  20  23  30   0
#
#_framework_density    9.04
#
