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data_BENZEN
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   7.44
_cell_length_b                   9.55
_cell_length_c                   6.92
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     491.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.0568952 0.138702 -0.00540462
C2 C -0.133495 0.046 0.126402
C3 C 0.0774059 0.0925026 -0.129494
H1 H -0.0975941 0.244702 -0.0177023
H2 H -0.240901 0.0794031 0.221806
H3 H 0.137097 0.163099 -0.231199
C3D C -0.0774059 -0.0925026 0.129494
C2D C 0.133495 -0.046 -0.126402
C1D C 0.0568952 -0.138702 0.00540462
H3D H -0.137097 -0.163099 0.231199
H2D H 0.240901 -0.0794031 -0.221806
H1D H 0.0975941 -0.244702 0.0177023

#END
