data_[Ti16Mn8Ge12C12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mn  1.5500  1.4000  0.6483
  Ge  2.0100  1.2500  0.7700
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.1614]
_cell_length_b [5.2406]
_cell_length_c [12.9216]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6884]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ti4Mn2(GeC)3]
_chemical_formula_sum '[Ti16 Mn8 Ge12 C12]'
_cell_volume [602.7658]
_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  8  0.1142  0.0835  0.5921  1
  Ti  Ti1  8  0.2188  0.0830  0.9078  1
  Mn  Mn2  8  0.0544  0.4165  0.4146  1
  Ge  Ge3  8  0.1538  0.4281  0.7495  1
  Ge  Ge4  4  0.0000  0.1079  0.2500  1
  C  C5  8  0.0818  0.2546  1.0000  1
  C  C6  4  0.2500  0.2500  0.5000  1
]