# polyT cryst-b optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.78897683
_cell_length_b                   7.65265829
_cell_length_c                   5.89067811
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma               112.6084149
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/cxz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z+1/2
-x,-y,-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
 S     .23053874  -.05177385   .16053831
 C     .09184960   .00845888  -.03087073
 C     .41486099   .00924357  -.03058383
 C     .18669495   .07167499  -.23358254
 C     .36755414   .07212306  -.23349596
 H     .12708250   .11886996  -.37666284
 H     .46231306   .11850724  -.37706517
