data_[Ti6Hg6]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6777]
_cell_length_b [4.7656]
_cell_length_c [7.4135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7360]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [TiHg]
_chemical_formula_sum '[Ti6 Hg6]'
_cell_volume [229.1756]
_cell_formula_units_Z [6]
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  2  0.1591  0.2500  0.0026  1
  Ti  Ti1  2  0.4040  0.7500  0.9976  1
  Ti  Ti2  2  0.4553  0.2500  0.3170  1
  Hg  Hg3  2  0.0479  0.7500  0.6980  1
  Hg  Hg4  2  0.2169  0.7500  0.3047  1
  Hg  Hg5  2  0.3032  0.2500  0.6603  1
]