data_[Ti2Si12W4]
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
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [C222]
_cell_length_a [4.7048]
_cell_length_b [8.1050]
_cell_length_c [6.4897]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [21]
_chemical_formula_structural [Ti(Si3W)2]
_chemical_formula_sum '[Ti2 Si12 W4]'
_cell_volume [247.4679]
_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  2  0.0000  0.5000  0.0000  1
  Si  Si1  8  0.2439  0.0814  0.6693  1
  Si  Si2  4  0.0000  0.1568  0.0000  1
  W  W3  4  0.2500  0.2500  0.3326  1
]