# polyT cryst-a optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.78568515
_cell_length_b                   7.88213983
_cell_length_c                   5.54409832
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                72.7272477
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   P21/nxz
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y+1/2,z+1/2
-x,-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     .27013185  -.06668771   .15873178
 C     .08540721   .01111701  -.03105006
 C     .40806584   .01082213  -.03157675
 C     .13235898   .09074631  -.23425984
 C     .31325512   .09055225  -.23479915
 H     .03722949   .14784451  -.37753291
 H     .37339064   .14777911  -.37888570
