data_[Ti6Nb4Mo12]
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 [Cmmm]
_cell_length_a [4.5828]
_cell_length_b [9.4264]
_cell_length_c [8.7323]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ti3(NbMo3)2]
_chemical_formula_sum '[Ti6 Nb4 Mo12]'
_cell_volume [377.2268]
_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  0.0000  0.3282  0.0000  1
  Ti  Ti1  2  0.0000  0.0000  0.0000  1
  Nb  Nb2  4  0.0000  0.3432  0.5000  1
  Mo  Mo3  8  0.0000  0.1646  0.2566  1
  Mo  Mo4  4  0.0000  0.5000  0.2432  1
]