# IF21a cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   8.58726149
_cell_length_b                   5.77733341
_cell_length_c                  26.44760128
_cell_angle_alpha                90
_cell_angle_beta                 91.8532592
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1-x,y-1/2,-z+1/2
1-x,1-y,1-z
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .35328775   .23221325   .29065931
 C     .26192594   .41184976   .30930914
 C     .19676445   .58394891   .27667715
 C     .10251065   .75200612   .30659629
 C     .12394503   .66503520   .36015938
 C     .06667133   .75384909   .40474585
 C     .10331416   .64012578   .45032111
 C     .19590887   .44030406   .45127962
 C     .25391567   .34976532   .40667593
 C     .21748975   .46324241   .36104535
 C     .38119677   .22202472   .23899237
 C     .31797792   .39248269   .20676894
 C     .22610556   .57574314   .22548687
 C     .17637855   .73502726   .18279045
 C     .25138561   .62793980   .13753301
 C     .24891692   .70045076   .08733736
 C     .32698539   .56733311   .05179552
 C     .40662677   .36520237   .06640280
 C     .41020618   .29176148   .11673350
 C     .33226055   .42408031   .15226929
 H     .40387389   .10290749   .31626320
 H    -.00587237   .90864975   .40454106
 H     .05873629   .70763227   .48550055
 H     .22261303   .35449328   .48724806
 H     .32637819   .19458473   .40762229
 H     .45359969   .08436779   .22427306
 H     .18670458   .85749120   .07581927
 H     .32481683   .62119447   .01228658
 H     .46680173   .26370139   .03828219
 H     .47308806   .13486773   .12776887
 H    -.02099905   .75165431   .29390634
 H     .14278327   .93164089   .30224382
 H     .04861076   .74425124   .17766130
 H     .21530392   .91428038   .18959340
