# BTTTB-C6 cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   4.03630299
_cell_length_b                  10.97088174
_cell_length_c                  52.27606397
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pbcm
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,y,-z+1/2
-x+1,y+1/2,-z+1/2
-x+1,y+1/2,z
-x+1,-y+1,z+1/2
-x+1,-y+1,-z+1
x,-y+1/2,-z+1
x,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .45555834   .09433430   .25000000
 C     .30412397   .19036031   .22627681
 C     .14478633   .29275317   .23649478
 S    -.01108229   .38914811   .21322916
 C     .13450340   .29246263   .18910253
 C     .30247023   .18782997   .19887091
 C     .43154875   .10369932   .18125515
 C     .38897389   .12327545   .15520623
 C     .21986122   .22588617   .14562403
 C     .09416079   .31150736   .16291454
 C     .30412397   .19036031   .27372319
 C     .14478633   .29275317   .26350522
 S    -.01108229   .38914811   .28677084
 C     .13450340   .29246263   .31089747
 C     .30247023   .18782997   .30112909
 C     .43154875   .10369932   .31874485
 C     .38897389   .12327545   .34479377
 C     .21986122   .22588617   .35437597
 C     .09416079   .31150736   .33708546
 H     .56688918   .02429526   .18807969
 H     .49218344   .05750225   .14172855
 H    -.04072947   .39151187   .15622659
 H     .56688918   .02429526   .31192031
 H     .49218344   .05750225   .35827145
 H    -.04072947   .39151187   .34377341
 C     .16622303   .24008010   .11722097
 H     .31160978   .16991619   .10714394
 H    -.09570181   .22015440   .11275813
 C     .25251238   .36549938   .10620905
 H     .10325080   .43635603   .11573506
 H     .51293139   .38709609   .11064511
 C     .19599904   .37246646   .07736851
 H     .34796979   .30243699   .06776402
 H    -.06373939   .34828472   .07316969
 C     .27223712   .49720711   .06582417
 H     .12419570   .56743856   .07571005
 H     .53355670   .52092543   .06952935
 C     .20409060   .50388301   .03710567
 H     .35139371   .43365889   .02718411
 H    -.05709841   .47971262   .03361799
 C     .27664957   .62886206   .02557262
 H     .13051089   .70042399   .03506019
 H     .53944947   .65324205   .02767736
 H     .21684237   .63173467   .00509757
 C     .16622303   .24008010   .38277903
 H     .31160978   .16991619   .39285606
 H    -.09570181   .22015440   .38724187
 C     .25251238   .36549938   .39379095
 H     .10325080   .43635603   .38426494
 H     .51293139   .38709609   .38935489
 C     .19599904   .37246646   .42263149
 H     .34796979   .30243699   .43223598
 H    -.06373939   .34828472   .42683031
 C     .27223712   .49720711   .43417583
 H     .12419570   .56743856   .42428995
 H     .53355670   .52092543   .43047065
 C     .20409060   .50388301   .46289433
 H     .35139371   .43365889   .47281589
 H    -.05709841   .47971262   .46638201
 C     .27664957   .62886206   .47442738
 H     .13051089   .70042399   .46493981
 H     .53944947   .65324205   .47232264
 H     .21684237   .63173467   .49490243
