data_[Cd4In4Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.7724]
_cell_length_b [9.0373]
_cell_length_c [7.6144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CdInHg3]
_chemical_formula_sum '[Cd4 In4 Hg12]'
_cell_volume [534.8410]
_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
[
  Cd  Cd0  4  0.1920  0.2500  0.9260  1
  In  In1  4  0.0000  0.0000  0.5000  1
  Hg  Hg2  8  0.1456  0.5685  0.1299  1
  Hg  Hg3  4  0.0863  0.7500  0.7707  1
]