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 [Pmc2_1]
_cell_length_a [4.7962]
_cell_length_b [8.8939]
_cell_length_c [5.3459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [TiHg]
_chemical_formula_sum '[Ti6 Hg6]'
_cell_volume [228.0413]
_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  0.0000  0.0510  0.5263  1
  Ti  Ti1  2  0.0000  0.2550  0.0079  1
  Ti  Ti2  2  0.5000  0.2143  0.3016  1
  Hg  Hg3  2  0.0000  0.3815  0.4936  1
  Hg  Hg4  2  0.5000  0.0994  0.8144  1
  Hg  Hg5  2  0.5000  0.4272  0.8560  1
]