# polyTzTz cryst-a optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   5.81909163
_cell_length_b                   5.34359175
_cell_length_c                   3.79639497
_cell_angle_alpha                79.3936213
_cell_angle_beta                 84.0594935
_cell_angle_gamma                75.4791218
_cell_formula_units_Z            1
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .12260542   .00313001  -.00286337
 N     .28842610  -.19257940   .15703193
 C     .49898565  -.12451702   .10182802
 C     .50101435   .12451702  -.10182802
 S     .21818253   .28090324  -.23001096
 N     .71157390   .19257940  -.15703193
 S     .78181747  -.28090324   .23001096
 C     .87739458  -.00313001   .00286337
