# polyT cryst-aH optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.78351019
_cell_length_b                   7.42778942
_cell_length_c                   5.64080601
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pmcn
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        -.06657093   .15687900
 C     .08875720   .00819858  -.03258072
 C     .41124280   .00819858  -.03258072
 C     .15959028   .08302300  -.23635745
 C     .34040972   .08302300  -.23635745
 H     .08227169   .13837392  -.37961844
 H     .41772831   .13837392  -.37961844
