data_[Cd3In4Hg8]
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 [P-4m2]
_cell_length_a [4.3765]
_cell_length_b [4.3765]
_cell_length_c [20.9591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Cd3(InHg2)4]
_chemical_formula_sum '[Cd3 In4 Hg8]'
_cell_volume [401.4502]
_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  0.0000  1
  Cd  Cd1  1  0.0000  0.0000  0.5000  1
  Cd  Cd2  1  0.5000  0.5000  0.5000  1
  In  In3  2  0.0000  0.5000  0.1214  1
  In  In4  2  0.0000  0.5000  0.6331  1
  Hg  Hg5  2  0.0000  0.0000  0.2441  1
  Hg  Hg6  2  0.0000  0.5000  0.3836  1
  Hg  Hg7  2  0.0000  0.5000  0.9008  1
  Hg  Hg8  2  0.5000  0.5000  0.2402  1
]