data_[Ti5Zn4Pd1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.1627]
_cell_length_b [3.1627]
_cell_length_c [15.6431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti5Zn4Pd]
_chemical_formula_sum '[Ti5 Zn4 Pd1]'
_cell_volume [156.4778]
_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  0.5000  0.5000  0.1012  1.0
  Ti  Ti1  2  0.5000  0.5000  0.3010  1.0
  Ti  Ti2  1  0.5000  0.5000  0.5000  1.0
  Zn  Zn3  2  0.0000  0.0000  0.2023  1.0
  Zn  Zn4  2  0.0000  0.0000  0.4005  1.0
  Pd  Pd5  1  0.0000  0.0000  0.0000  1.0
]