# spirobidibenzosilole cryst optimized by PBE-D3paw600
data_nolabel
_cell_length_a                   8.52407762
_cell_length_b                   8.52407762
_cell_length_c                  23.65600909
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P41212
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,x,-z
1-x,1-y,z+1/2
1-y,1-x,-z+1/2
-x+1/2,y-1/2,-z+1/4
-y+1/2,x-1/2,z+1/4
x-1/2,-y+1/2,-z+3/4
y-1/2,-x+1/2,z+3/4
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 Si    .58523144   .58523144   .00000000
 C     .92555536   .53039530  -.02659398
 C    1.06256036   .44574083  -.01488231
 C    1.06490871   .33885741   .02993187
 C     .93228483   .31593470   .06344207
 C     .79549788   .40176187   .05259039
 C     .79166844   .51033272   .00684276
 H     .92501630   .61278251  -.06190197
 H    1.16678161   .46307789  -.04086789
 H    1.17087824   .27247399   .03926148
 H     .93663251   .23049056   .09774102
 C     .38150572   .48603258   .09620975
 C     .36263389   .39355102   .14461758
 C     .48584839   .29831960   .16315880
 C     .62873761   .29598063   .13423740
 C     .64925186   .38959516   .08613466
 C     .52317663   .48373321   .06655893
 H     .28460668   .55936618   .08174270
 H     .25213161   .39555974   .16777935
 H     .47125502   .22541669   .20063649
 H     .72280644   .21986155   .14921541
 C     .48603258   .38150572  -.09620975
 C     .39355102   .36263389  -.14461758
 C     .29831960   .48584839  -.16315880
 C     .29598063   .62873761  -.13423740
 C     .38959516   .64925186  -.08613466
 C     .48373321   .52317663  -.06655893
 H     .55936618   .28460668  -.08174270
 H     .39555974   .25213161  -.16777935
 H     .22541669   .47125502  -.20063649
 H     .21986155   .72280644  -.14921541
 C     .53039530   .92555536   .02659398
 C     .44574083  1.06256036   .01488231
 C     .33885741  1.06490871  -.02993187
 C     .31593470   .93228483  -.06344207
 C     .40176187   .79549788  -.05259039
 C     .51033272   .79166844  -.00684276
 H     .61278251   .92501630   .06190197
 H     .46307789  1.16678161   .04086789
 H     .27247399  1.17087824  -.03926148
 H     .23049056   .93663251  -.09774102
