# spirobidibenzosilole cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   8.52692749
_cell_length_b                   8.52692749
_cell_length_c                  23.66432327
_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    .58529706   .58529706   .00000000
 C     .92535830   .53042267  -.02661302
 C    1.06224788   .44583930  -.01488440
 C    1.06454677   .33900187   .02988863
 C     .93196839   .31603522   .06334316
 C     .79532245   .40183517   .05249090
 C     .79157476   .51035257   .00679036
 H     .92481751   .61276768  -.06189704
 H    1.16646625   .46326864  -.04080321
 H    1.17048601   .27277989   .03925700
 H     .93624425   .23070905   .09764157
 C     .38164399   .48605616   .09609832
 C     .36274958   .39347988   .14443015
 C     .48590766   .29836546   .16295476
 C     .62874780   .29614836   .13408625
 C     .64920651   .38969202   .08601980
 C     .52321960   .48377310   .06648877
 H     .28485942   .55946112   .08166927
 H     .25229127   .39540012   .16755784
 H     .47137268   .22548091   .20040095
 H     .72283869   .22024221   .14908900
 C     .48605616   .38164399  -.09609832
 C     .39347988   .36274958  -.14443015
 C     .29836546   .48590766  -.16295476
 C     .29614836   .62874780  -.13408625
 C     .38969202   .64920651  -.08601980
 C     .48377310   .52321960  -.06648877
 H     .55946112   .28485942  -.08166927
 H     .39540012   .25229127  -.16755784
 H     .22548091   .47137268  -.20040095
 H     .22024221   .72283869  -.14908900
 C     .53042267   .92535830   .02661302
 C     .44583930  1.06224788   .01488440
 C     .33900187  1.06454677  -.02988863
 C     .31603522   .93196839  -.06334316
 C     .40183517   .79532245  -.05249090
 C     .51035257   .79157476  -.00679036
 H     .61276768   .92481751   .06189704
 H     .46326864  1.16646625   .04080321
 H     .27277989  1.17048601  -.03925700
 H     .23070905   .93624425  -.09764157
