data_[Fe6Hg2Br24]
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 [P6_3/m]
_cell_length_a [14.3882]
_cell_length_b [14.3882]
_cell_length_c [7.3223]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Fe3HgBr12]
_chemical_formula_sum '[Fe6 Hg2 Br24]'
_cell_volume [1312.7761]
_cell_formula_units_Z [2]
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  6  0.1320  0.7048  0.7500  1
  Hg  Hg1  2  0.3333  0.6667  0.2500  1
  Br  Br2  12  0.2341  0.4788  0.0123  1
  Br  Br3  6  0.0182  0.5223  0.7500  1
  Br  Br4  6  0.0450  0.8014  0.7500  1
]