data_[Ti1Fe8W3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6939]
_cell_length_b [4.6939]
_cell_length_c [7.7422]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [TiFe8W3]
_chemical_formula_sum '[Ti1 Fe8 W3]'
_cell_volume [147.7298]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5669  1
  Fe  Fe1  3  0.1634  0.3268  0.2515  1
  Fe  Fe2  3  0.5037  0.0074  0.7491  1
  Fe  Fe3  1  0.3333  0.6667  0.0011  1
  Fe  Fe4  1  0.3333  0.6667  0.5011  1
  W  W5  1  0.0000  0.0000  0.9383  1
  W  W6  1  0.6667  0.3333  0.0638  1
  W  W7  1  0.6667  0.3333  0.4272  1
]