data_[Fe4Hg4Br20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [10.7559]
_cell_length_b [10.9260]
_cell_length_c [9.9187]
_cell_angle_alpha [90.0000]
_cell_angle_beta [117.7027]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [FeHgBr5]
_chemical_formula_sum '[Fe4 Hg4 Br20]'
_cell_volume [1032.0185]
_cell_formula_units_Z [4]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Fe  Fe0  4  0.0000  0.1077  0.2500  1
  Hg  Hg1  4  0.0000  0.5000  0.0000  1
  Br  Br2  8  0.0223  0.2282  0.4560  1
  Br  Br3  8  0.1909  0.0302  0.8333  1
  Br  Br4  4  0.0000  0.4043  0.7500  1
]