data_BAWGEL
_audit_creation_date               93-05-24
_audit_creation_method             manual_conversion_of_ccdc_file
_audit_update_record
;  82-07-05  CCDC entry created from journal data
                       A.L.Spek,A.J.M.Duisenberg (1981) 189,10,1531
   93-05-21  Received file from Owen Johnson, CCDC.
   93-05-24  Initial conversion of the file to CIF/MIF format.
;
_chemical_name_systematic          'bis(Benzene)-chromium bromide'
_chemical_formula_moiety           'C12 H12 Cr1 1+,Br1 1-'

_cell_length_a                     9.735(6) 
_cell_length_b                     9.316(3) 
_cell_length_c                     11.941(8) 
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_formula_units_Z              4

_symmetry_space_group_name_H-M     Fmmm

loop_
    _symmetry_equiv_pos_as_xyz
        x,y,z x,1/2+y,1/2+z 1/2+x,y,1/2+z 1/2+x,1/2+y,z -x,y,z -x,1/2+y,1/2+z
        1/2-x,y,1/2+z 1/2-x,1/2+y,z  x,-y,z x,1/2-y,1/2+z 1/2+x,-y,1/2+z
        1/2+x,1/2-y,z -x,-y,z -x,1/2-y,1/2+z 1/2-x,-y,1/2+z 1/2-x,1/2-y,z

loop_
    _atom_type_symbol
    _atom_type_radius_bond
                           C 0.68   H 0.23   Br 1.21   Cr 1.35

_exptl_crystal_density_meas        1.764
_refine_ls_R_factor_obs            0.0540
_reflns_observed_criterion         3sigma(I)

loop_
    _atom_site_label
    _atom_site_frac_x
    _atom_site_frac_y
    _atom_site_frac_z
                      Cr1 0.0     0.0     0.0
                      Br1 0.0     0.0     0.50000
                      C1  0.06900 0.12800 0.13400
                      C2  0.13900 0.0     0.13400
                      H1  0.09300 0.20400 0.12500
                      H2  0.19800 0.0     0.13000
loop_
    _geom_bond_atom_site_label_1 
    _geom_bond_atom_site_label_2 
    _geom_bond_distance
    _geom_bond_site_symmetry_1
    _geom_bond_site_symmetry_2 

                         Cr1 C1 2.100  .   .
                         Cr1 C2 2.090  .   .
                         C1  C1 1.340  .   5_555
                         C1  C2 1.370  .   .
                         C1  H1 0.760  .   .
                         C2  H2 0.580  .   .