data_[Cd2In3Hg4]
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 [P3m1]
_cell_length_a [3.2108]
_cell_length_b [3.2108]
_cell_length_c [27.2251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Cd2In3Hg4]
_chemical_formula_sum '[Cd2 In3 Hg4]'
_cell_volume [243.0635]
_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  0.1267  1.0
  Cd  Cd1  1  0.0000  0.0000  0.9078  1.0
  In  In2  1  0.0000  0.0000  0.3422  1.0
  In  In3  1  0.3333  0.6667  0.0182  1.0
  In  In4  1  0.3333  0.6667  0.6799  1.0
  Hg  Hg5  1  0.0000  0.0000  0.5664  1.0
  Hg  Hg6  1  0.0000  0.0000  0.7934  1.0
  Hg  Hg7  1  0.3333  0.6667  0.2321  1.0
  Hg  Hg8  1  0.3333  0.6667  0.4562  1.0
]