data_[Ti10Al4Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [4.6343]
_cell_length_b [4.6343]
_cell_length_c [12.2446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [Ti5Al2Mo]
_chemical_formula_sum '[Ti10 Al4 Mo2]'
_cell_volume [262.9743]
_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  8  0.0000  0.5000  0.1198  1.0
  Ti  Ti1  2  0.0000  0.0000  0.5000  1.0
  Al  Al2  4  0.0000  0.0000  0.2496  1.0
  Mo  Mo3  2  0.0000  0.0000  0.0000  1.0
]