data_Cl2
_chemical_name_systematic          Chlorine
_chemical_formula_structural       Cl2
_chemical_formula_sum              Cl2
_cell_length_a                     6.2929(3)
_cell_length_b                     4.5361(2)
_cell_length_c                     8.1617(3)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       232.98
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C m c a'
_symmetry_Int_Tables_number        64
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'-x, -y+1/2, z+1/2'
  2	'-x, y+1/2, -z+1/2'
  3	'-x, y, z'
  4	'-x, -y, -z'
  5	'x, y+1/2, -z+1/2'
  6	'x, -y+1/2, z+1/2'
  7	'x, -y, -z'
  8	'x, y, z'
  9	'-x+1/2, -y, z+1/2'
 10	'-x+1/2, y, -z+1/2'
 11	'-x+1/2, y+1/2, z'
 12	'-x+1/2, -y+1/2, -z'
 13	'x+1/2, y, -z+1/2'
 14	'x+1/2, -y, z+1/2'
 15	'x+1/2, -y+1/2, -z'
 16	'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cl0+	0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
Cl1 Cl0+ 8 f 0 0.1219 0.1006 1. 0 

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 Cl0+ 0.0439(9) 0.0352(10) 0.0270(9) 0 0 -.0010(13)


