data_[Ti4Cd4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7715]
_cell_length_b [3.0814]
_cell_length_c [8.2496]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.1866]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiCdHg]
_chemical_formula_sum '[Ti4 Cd4 Hg4]'
_cell_volume [246.4460]
_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
[
  Ti  Ti0  4  0.1411  0.0000  0.9246  1.0
  Cd  Cd1  4  0.1477  0.5000  0.6016  1.0
  Hg  Hg2  4  0.1017  0.5000  0.2228  1.0
]