data_[Ti4Nb16Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.5079]
_cell_length_b [4.6417]
_cell_length_c [5.4499]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5518]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Nb8Mo]
_chemical_formula_sum '[Ti4 Nb16 Mo2]'
_cell_volume [392.2809]
_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  0.2263  0.0000  0.6362  1.0
  Nb  Nb1  4  0.0431  0.0000  0.7310  1.0
  Nb  Nb2  4  0.0908  0.5000  0.4440  1.0
  Nb  Nb3  4  0.1408  0.0000  0.1747  1.0
  Nb  Nb4  4  0.1795  0.5000  0.9006  1.0
  Mo  Mo5  2  0.0000  0.5000  0.0000  1.0
]