data_[Ti6Si6W6]
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 [Pmma]
_cell_length_a [11.7636]
_cell_length_b [3.3629]
_cell_length_c [6.9562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [TiSiW]
_chemical_formula_sum '[Ti6 Si6 W6]'
_cell_volume [275.1852]
_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  0.0577  0.0000  0.7790  1.0
  Ti  Ti1  2  0.2500  0.0000  0.1694  1.0
  Si  Si2  4  0.0939  0.5000  0.0719  1.0
  Si  Si3  2  0.2500  0.0000  0.5553  1.0
  W  W4  4  0.1050  0.5000  0.4417  1.0
  W  W5  2  0.2500  0.5000  0.8186  1.0
]