data_[Ti12Hg4C4]
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/m]
_cell_length_a [9.9364]
_cell_length_b [4.3067]
_cell_length_c [8.0292]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.5340]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3HgC]
_chemical_formula_sum '[Ti12 Hg4 C4]'
_cell_volume [310.0331]
_cell_formula_units_Z [4]
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  0.1135  0.5000  0.1824  1.0
  Ti  Ti1  4  0.1394  0.5000  0.6831  1.0
  Ti  Ti2  4  0.1428  0.0000  0.9397  1.0
  Hg  Hg3  4  0.1163  0.0000  0.4304  1.0
  C  C4  4  0.1182  0.5000  0.9254  1.0
]