data_[Ti8Hg2Bi2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  Bi  2.0200  1.6000  1.0350
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.0326]
_cell_length_b [3.3976]
_cell_length_c [7.0865]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4HgBi]
_chemical_formula_sum '[Ti8 Hg2 Bi2]'
_cell_volume [225.9378]
_cell_formula_units_Z [2]
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  0.1718  0.5000  0.8417  1
  Ti  Ti1  4  0.1740  0.5000  0.3305  1
  Hg  Hg2  2  0.0000  0.0000  0.0000  1
  Bi  Bi3  2  0.0000  0.0000  0.5000  1
]