data_[Fe4Cu2Hg2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.8566]
_cell_length_b [11.4661]
_cell_length_c [7.3813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.6973]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Fe2CuHgI8]
_chemical_formula_sum '[Fe4 Cu2 Hg2 I16]'
_cell_volume [1087.6380]
_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  4  0.2133  0.5000  0.1308  1.0
  Cu  Cu1  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg2  2  0.0000  0.5000  0.5000  1.0
  I  I3  8  0.1148  0.3280  0.2687  1.0
  I  I4  4  0.0970  0.0000  0.7239  1.0
  I  I5  4  0.2158  0.5000  0.7896  1.0
]