data_[Ti3Mo18W36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Mo  2.1600  1.4500  0.7750
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.4597]
_cell_length_b [10.4597]
_cell_length_c [11.4332]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ti(MoW2)6]
_chemical_formula_sum '[Ti3 Mo18 W36]'
_cell_volume [1083.2679]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1
  Mo  Mo1  18  0.0168  0.5084  0.6876  1
  W  W2  18  0.0000  0.3642  0.5000  1
  W  W3  18  0.1003  0.2005  0.3896  1
]