data_PCOD7000690
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si3B4O12       PCOD7000690 R =  0.0078
Probable space group: P 6/M
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_chemical_formula_sum  "Si3 B4 O12"
_cell_formula_units_Z    2
_cell_length_a         12.5435
_cell_length_b         12.5435
_cell_length_c         18.4136
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2509.03
_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      0.33098   0.66560  -0.09577
B2      0.66270   0.32242   0.08742
Si3      0.14394   0.47718  -0.01255
Si4     -0.48511  -0.34055  -0.01214
Si5      0.33130  -0.15105  -0.01060
Si6     -0.14999  -0.48664   0.00533
Si7      0.47730   0.32658   0.00564
Si8     -0.33666   0.14114  -0.00008
B9      0.43753   0.09991  -0.05280
B10     -0.10797   0.33434  -0.05485
B11     -0.33989  -0.44951  -0.05160
B12     -0.44312  -0.11016   0.04253
B13      0.10286  -0.34260   0.04620
B14      0.33197   0.43583   0.04412
O1      0.21997   0.56135  -0.08094
O2      0.33798   0.77676  -0.08131
O3      0.43477   0.65789  -0.08098
O4      0.55747   0.32832   0.07453
O5      0.65762   0.21274   0.07108
O6      0.77290   0.42796   0.07316
O7      0.01163   0.36730  -0.03860
O8      0.21858   0.41580   0.02249
O9      0.12806   0.56223   0.04710
O10     -0.37627  -0.36470  -0.03766
O11     -0.42493  -0.20667   0.02549
O12     -0.57400  -0.44340   0.04545
O13      0.35118  -0.01880  -0.03446
O14      0.19770  -0.22863   0.02659
O15      0.43702  -0.13395   0.04574
O16     -0.22575  -0.42675  -0.02952
O17     -0.01773  -0.37730   0.03153
O18     -0.13361  -0.57088  -0.05466
O19      0.41660   0.19335  -0.03275
O20      0.36809   0.35073   0.03076
O21      0.56679   0.42942  -0.05175
O22     -0.20274   0.21935  -0.03693
O23     -0.35742   0.00763   0.02200
O24     -0.44209   0.12595  -0.05619
#
#_symmetry_space_group_name_H-M  P 6/M
#_symmetry_Int_Tables_number  175
#
#   Starting Wyckoff positions:
#
#    1     2c     0.3333   0.6667   0.0000
#    2     6j     0.1267   0.4750   0.0000
#    3     6j     0.4214   0.1060   0.0000
#
#   Coordination Sequence :
#
# PCOD7000690 Si3B4O12        R =  0.0078  175
#   3
#   2  6  6
#    3   6   6  12  12  21  18  24  21   0
#    4   5   9   9  16  15  23  19  28   0
#    3   7   7  12  12  20  17  25  21   0
#
#_framework_density    5.58
#
