# polyT cryst-c optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.78424432
_cell_length_b                   7.23846112
_cell_length_c                   5.75217702
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P212121:084yx
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+3/4,-y+1/2,z+1/2
x+1/2,-y,-z
-x+1/4,y+1/2,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .25360093  -.05799303   .16034134
 C     .09225694   .01651184  -.02711221
 C     .41485808   .00452448  -.03408610
 C     .16309426   .08535382  -.23126970
 C     .34383577   .07842002  -.23546550
 H     .08543354   .13895084  -.37348021
 H     .42109086   .12764872  -.38059708
