# polyethylene cryst-a optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   2.55431745
_cell_length_b                   4.8480924
_cell_length_c                   7.06922885
_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_
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C     .25   .06111385   .04169156
 H     .25   .03110153   .19628976
 H     .25   .28642257   .01923438
