data_[K2Fe4Hg2Br16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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/m]
_cell_length_a [11.3040]
_cell_length_b [7.9667]
_cell_length_c [9.8725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.1110]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KFe2HgBr8]
_chemical_formula_sum '[K2 Fe4 Hg2 Br16]'
_cell_volume [884.0187]
_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
[
  K  K0  2  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  4  0.1190  0.5000  0.7713  1.0
  Hg  Hg2  2  0.0000  0.0000  0.0000  1.0
  Br  Br3  8  0.0059  0.2583  0.2242  1.0
  Br  Br4  4  0.2098  0.5000  0.5685  1.0
  Br  Br5  4  0.2491  0.5000  0.9774  1.0
]