data_[Ti40Mo24Ru96]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Ia-3d]
_cell_length_a [14.3990]
_cell_length_b [14.3990]
_cell_length_c [14.3990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [230]
_chemical_formula_structural [Ti5(MoRu4)3]
_chemical_formula_sum '[Ti40 Mo24 Ru96]'
_cell_volume [2985.3392]
_cell_formula_units_Z [8]
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  24  0.0000  0.2500  0.3750  1
  Ti  Ti1  16  0.0000  0.0000  0.0000  1
  Mo  Mo2  24  0.0000  0.2500  0.1250  1
  Ru  Ru3  96  0.0120  0.0781  0.6513  1
]