data_[Ti12Si12Mo8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Si  1.9000  1.1000  0.5400
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.0529]
_cell_length_b [12.6890]
_cell_length_c [7.4417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Ti3Si3Mo2]
_chemical_formula_sum '[Ti12 Si12 Mo8]'
_cell_volume [477.1323]
_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  8  0.2503  0.1668  0.4986  1.0
  Ti  Ti1  4  0.5000  0.1166  0.8837  1.0
  Si  Si2  4  0.0000  0.1937  0.8049  1.0
  Si  Si3  4  0.5000  0.1981  0.1987  1.0
  Si  Si4  2  0.0000  0.0000  0.3857  1.0
  Si  Si5  2  0.5000  0.0000  0.6033  1.0
  Mo  Mo6  4  0.0000  0.1309  0.1285  1.0
  Mo  Mo7  2  0.0000  0.0000  0.7325  1.0
  Mo  Mo8  2  0.5000  0.0000  0.2527  1.0
]