data_[Cd1Fe1Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [2.9909]
_cell_length_b [2.9909]
_cell_length_c [8.9989]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [CdFeHg2]
_chemical_formula_sum '[Cd1 Fe1 Hg2]'
_cell_volume [80.5014]
_cell_formula_units_Z [1]
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
[
  Cd  Cd0  1  0.0000  0.0000  0.5393  1
  Fe  Fe1  1  0.5000  0.5000  0.7479  1
  Hg  Hg2  1  0.0000  0.0000  0.9580  1
  Hg  Hg3  1  0.5000  0.5000  0.2548  1
]