data_[Ti24Hg8C8]
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
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [13.9928]
_cell_length_b [9.0729]
_cell_length_c [5.4087]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.6194]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti3HgC]
_chemical_formula_sum '[Ti24 Hg8 C8]'
_cell_volume [676.9994]
_cell_formula_units_Z [8]
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  8  0.0776  0.2537  0.9557  1
  Ti  Ti1  8  0.0820  0.4270  0.4229  1
  Ti  Ti2  8  0.0827  0.0827  0.4507  1
  Hg  Hg3  8  0.2483  0.3931  0.8138  1
  C  C4  4  0.0000  0.0843  0.7500  1
  C  C5  4  0.0000  0.2493  0.2500  1
]