data_[Ti4Pd1Ru3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Pd  2.2000  1.4000  0.8462
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.1009]
_cell_length_b [4.3975]
_cell_length_c [8.7512]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Ti4PdRu3]
_chemical_formula_sum '[Ti4 Pd1 Ru3]'
_cell_volume [119.3321]
_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  2  0.0000  0.5000  0.2577  1
  Ti  Ti1  1  0.0000  0.0000  0.0000  1
  Ti  Ti2  1  0.0000  0.0000  0.5000  1
  Ru  Ru3  2  0.5000  0.0000  0.2498  1
  Pd  Pd4  1  0.5000  0.5000  0.0000  1
  Ru  Ru5  1  0.5000  0.5000  0.5000  1
]