data_PCOD7000654
_publ_section_title
;
Structure prediction by GRINSP 2.00 - 2006 (A. Le Bail)
Si2B6O13       PCOD7000654 R =  0.0083
Probable space group: P 64
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_chemical_formula_sum  "Si2 B6 O13"
_cell_formula_units_Z    3
_cell_length_a         14.8029
_cell_length_b         14.8029
_cell_length_c         10.6322
_cell_angle_alpha     90.000
_cell_angle_beta      90.000
_cell_angle_gamma    120.000
_cell_volume          2017.66
_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      0.49774   0.50431   0.27059
B2      0.50098  -0.00109   0.60586
B3     -0.00064   0.49998   0.94493
B4      0.50529   0.50860   0.52852
B5      0.49733   0.00032   0.86402
B6     -0.00257   0.50526   0.20320
B7      0.56586   0.17391   0.48153
B8     -0.17779   0.39772   0.81244
B9     -0.38517  -0.55785   0.15081
B10     -0.56222  -0.17678   0.48328
B11      0.17653  -0.39639   0.81140
B12      0.38052   0.56113   0.14350
Si13      0.62543   0.26455   0.24334
Si14     -0.26780   0.36021   0.57562
Si15     -0.36640  -0.61887  -0.09608
Si16     -0.62861  -0.26043   0.24141
Si17      0.26602  -0.36219   0.57472
Si18      0.36807   0.62636  -0.09672
B19     -0.82529  -0.40852   0.33587
B20      0.42996  -0.39224   0.66369
B21      0.40675   0.82424   0.00246
B22      0.82244   0.41165   0.33741
B23     -0.43058   0.39869   0.66650
B24     -0.41702  -0.82179  -0.00198
O1      0.49852   0.50425   0.39967
O2      0.41783   0.50495   0.20559
O3      0.57402   0.49893   0.20337
O4      0.50104  -0.00074   0.73503
O5      0.50326   0.07942   0.53874
O6      0.49929  -0.08154   0.53894
O7     -0.08696   0.42980   0.87817
O8      0.08492   0.56949   0.87628
O9     -0.00174   0.50346   1.07405
O10      0.51763   0.43649   0.59627
O11      0.49086   0.58010   0.59491
O12      0.43387  -0.08856   0.93126
O13      0.55902   0.08981   0.93099
O14     -0.09195   0.48038   0.26933
O15      0.08522   0.52699   0.27087
O16      0.55422   0.19203   0.35745
O17      0.66113   0.23977   0.53520
O18     -0.19050   0.36861   0.68805
O19     -0.24819   0.42450   0.85802
O20     -0.36473  -0.55206   0.02439
O21     -0.40606  -0.64896   0.20928
O22     -0.55520  -0.19443   0.35764
O23     -0.65737  -0.24162   0.53846
O24      0.18952  -0.36833   0.68646
O25      0.24950  -0.41870   0.85876
O26      0.36863   0.55300   0.01507
O27      0.40170   0.65468   0.19600
O28      0.74724   0.32206   0.28089
O29      0.60653   0.18986   0.12369
O30     -0.34124   0.40621   0.61732
O31     -0.19570   0.42830   0.45950
O32     -0.41915  -0.74081  -0.06170
O33     -0.43520  -0.60533  -0.20435
O34     -0.74985  -0.31782   0.28164
O35     -0.61036  -0.17931   0.12968
O36      0.33471  -0.41400   0.61577
O37      0.19382  -0.42656   0.45689
O38      0.41683   0.74467  -0.04904
O39      0.44008   0.62296  -0.20846
#
#_symmetry_space_group_name_H-M  P 64
#_symmetry_Int_Tables_number  172
#
#   Starting Wyckoff positions:
#
#    1     3b     0.5000   0.5000   0.2840
#    2     3b     0.5000   0.5000   0.5145
#    3     6c     0.5535   0.1836   0.4920
#    4     6c     0.6315   0.2886   0.2346
#    5     6c    -0.8539  -0.4534   0.3569
#
#   Coordination Sequence :
#
# PCOD7000654 Si2B6O13        R =  0.0083  172
#   3
#   6 12  6
#    3   6  14  17  22  33  50  60  69  96
#    3   7  11  18  24  36  45  59  77 100
#    4   6  12  17  30  36  42  62  86 104
#
#_framework_density   11.89
#
