# chloroform cryst optimized by PBE-D3paw900
data_nolabel
_cell_length_a                   7.43734966
_cell_length_b                   9.59724391
_cell_length_c                   5.83492474
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_symmetry_space_group_name_H-M   Pnma
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y+1/2,z
x+1/2,-y+1/2,-z+1/2
x+1/2,y,-z+1/2
-x+1,y+1/2,-z
-x+1,-y+1,-z
-x+1/2,-y+1,z+1/2
-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
 C     .40833194   .25000000   .02215130
 H     .55098488   .25000000   .06745909
 Cl    .39327416   .25000000  -.28081959
 Cl    .30951851   .40148255   .14143133
 Cl    .30951851   .09851745   .14143133
