data_[Ti36Ge18C3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.7024]
_cell_length_b [10.7024]
_cell_length_c [9.9923]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti12Ge6C]
_chemical_formula_sum '[Ti36 Ge18 C3]'
_cell_volume [991.1853]
_cell_formula_units_Z [3]
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  18  0.0363  0.8414  0.3875  1
  Ti  Ti1  18  0.0642  0.8838  0.8753  1
  Ge  Ge2  18  0.0386  0.6112  0.3071  1
  C  C3  3  0.0000  0.0000  0.0000  1
]