data_[Ti8Sn2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.1259]
_cell_length_b [3.3529]
_cell_length_c [6.8593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.7448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti4SnHg]
_chemical_formula_sum '[Ti8 Sn2 Hg2]'
_cell_volume [219.1915]
_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  0.1715  0.5000  0.8371  1
  Ti  Ti1  4  0.1737  0.5000  0.3354  1
  Sn  Sn2  2  0.0000  0.0000  0.5000  1
  Hg  Hg3  2  0.0000  0.0000  0.0000  1
]