data_[Ti16Ge12W4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ge  2.0100  1.2500  0.7700
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.9644]
_cell_length_b [9.9644]
_cell_length_c [5.1319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Ti4Ge3W]
_chemical_formula_sum '[Ti16 Ge12 W4]'
_cell_volume [509.5432]
_cell_formula_units_Z [4]
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  16  0.0758  0.2233  0.5000  1
  Ge  Ge1  8  0.1644  0.3356  0.0000  1
  Ge  Ge2  4  0.0000  0.0000  0.2500  1
  W  W3  4  0.0000  0.5000  0.2500  1
]