data_[Ti4Nb6Mo4]
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 [9.5500]
_cell_length_b [4.7075]
_cell_length_c [5.3389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.8514]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2Nb3Mo2]
_chemical_formula_sum '[Ti4 Nb6 Mo4]'
_cell_volume [239.1580]
_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  0.0662  0.0000  0.2707  1.0
  Nb  Nb1  4  0.1455  0.5000  0.5682  1.0
  Nb  Nb2  2  0.0000  0.5000  0.0000  1.0
  Mo  Mo3  4  0.2187  0.0000  0.8558  1.0
]