# polyT cryst-bH optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.78568261
_cell_length_b                   7.55890766
_cell_length_c                   5.64208189
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pmnb
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y+1/2,z+1/2
x+1/2,-y,-z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x,y+1/2,-z+1/2
-x+1/2,y,z
x+1/2,-y+1/2,z+1/2
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 S     .25        -.05814192   .16199525
 C     .08876494   .01260988  -.02944312
 C     .41123506   .01260988  -.02944312
 C     .15964183   .08851337  -.23144125
 C     .34035817   .08851337  -.23144125
 H     .08195950   .14185144  -.37496805
 H     .41804050   .14185144  -.37496805
