data_[Ti12Cu3Mo3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Cu  1.9000  1.3500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4536]
_cell_length_b [4.4536]
_cell_length_c [19.1605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti4CuMo]
_chemical_formula_sum '[Ti12 Cu3 Mo3]'
_cell_volume [329.1308]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1315  1
  Ti  Ti1  6  0.0000  0.0000  0.3710  1
  Cu  Cu2  3  -0.0000  -0.0000  0.5000  1
  Mo  Mo3  3  0.0000  0.0000  0.0000  1
]