data_[Ti6W6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [14.0415]
_cell_length_b [2.8302]
_cell_length_c [4.9835]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [TiW]
_chemical_formula_sum '[Ti6 W6]'
_cell_volume [198.0469]
_cell_formula_units_Z [6]
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  0.1695  0.4943  0.8338  1
  Ti  Ti1  2  0.0000  0.2782  0.0775  1
  W  W2  4  0.1616  0.0006  0.3353  1
  W  W3  2  0.0000  0.7453  0.5863  1
]