data_[Ti12Ni4Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.3723]
_cell_length_b [15.8059]
_cell_length_c [4.3691]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti3NiMo]
_chemical_formula_sum '[Ti12 Ni4 Mo4]'
_cell_volume [301.9368]
_cell_formula_units_Z [4]
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  0.0559  0.2500  1
  Ti  Ti1  4  0.0000  0.2500  0.2500  1
  Ti  Ti2  4  0.0000  0.4431  0.2500  1
  Ni  Ni3  4  0.0000  0.3490  0.7500  1
  Mo  Mo4  4  0.0000  0.1525  0.7500  1
]