data_[Ti4Hg2Te8]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [20.8227]
_cell_length_b [3.7286]
_cell_length_c [6.5186]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6211]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2HgTe4]
_chemical_formula_sum '[Ti4 Hg2 Te8]'
_cell_volume [484.9581]
_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  0.2498  0.5000  0.7493  1
  Hg  Hg1  2  0.0000  0.5000  0.5000  1
  Te  Te2  4  0.1624  0.5000  0.3379  1
  Te  Te3  4  0.1626  0.0000  0.8382  1
]