data_[Ti12Ge2C6]
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 [P2_1/m]
_cell_length_a [8.9116]
_cell_length_b [3.0772]
_cell_length_c [9.8652]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1803]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti6GeC3]
_chemical_formula_sum '[Ti12 Ge2 C6]'
_cell_volume [263.4035]
_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  2  0.0793  0.2500  0.9146  1.0
  Ti  Ti1  2  0.1961  0.2500  0.2079  1.0
  Ti  Ti2  2  0.2012  0.7500  0.4735  1.0
  Ti  Ti3  2  0.3200  0.2500  0.7541  1.0
  Ti  Ti4  2  0.3840  0.7500  0.0421  1.0
  Ti  Ti5  2  0.4783  0.2500  0.3724  1.0
  Ge  Ge6  2  0.0515  0.7500  0.6818  1.0
  C  C7  2  0.1521  0.7500  0.0636  1.0
  C  C8  2  0.3636  0.2500  0.5495  1.0
  C  C9  2  0.4789  0.7500  0.8464  1.0
]