data_[Ti16Ge4C6]
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 [C2/m]
_cell_length_a [12.3293]
_cell_length_b [6.2150]
_cell_length_c [5.5228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti8Ge2C3]
_chemical_formula_sum '[Ti16 Ge4 C6]'
_cell_volume [407.5770]
_cell_formula_units_Z [2]
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  0.0923  0.2474  0.3831  1
  Ti  Ti1  4  0.0925  0.5000  0.9129  1
  Ti  Ti2  4  0.0949  0.0000  0.8922  1
  Ge  Ge3  4  0.2457  0.5000  0.6737  1
  C  C4  4  0.0000  0.2415  0.0000  1
  C  C5  2  0.0000  0.0000  0.5000  1
]