data_[Fe8Hg4Br24]
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 [14.5043]
_cell_length_b [14.4476]
_cell_length_c [6.7174]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7232]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Fe2HgBr6]
_chemical_formula_sum '[Fe8 Hg4 Br24]'
_cell_volume [1298.3797]
_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  8  0.2177  0.4239  0.8103  1.0
  Hg  Hg1  4  0.0000  0.2093  0.7500  1.0
  Br  Br2  8  0.1071  0.0941  0.0964  1.0
  Br  Br3  8  0.1248  0.2958  0.5942  1.0
  Br  Br4  8  0.1663  0.4288  0.1181  1.0
]