data_[Ti4Ge12Mo2]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [4.9234]
_cell_length_b [8.5336]
_cell_length_c [6.7665]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Ti2Ge6Mo]
_chemical_formula_sum '[Ti4 Ge12 Mo2]'
_cell_volume [284.2877]
_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  4  0.2500  0.2500  0.3342  1
  Ge  Ge1  8  0.2442  0.9178  0.3320  1
  Ge  Ge2  4  0.0000  0.1693  0.0000  1
  Mo  Mo3  2  0.0000  0.5000  0.0000  1
]