data_[Ti4Ni15Pd1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Ni  1.9100  1.3500  0.7400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.6149]
_cell_length_b [3.6149]
_cell_length_c [18.0930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Ti4Ni15Pd]
_chemical_formula_sum '[Ti4 Ni15 Pd1]'
_cell_volume [236.4285]
_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  0.0000  0.1989  1
  Ti  Ti1  2  0.0000  0.0000  0.3998  1
  Ni  Ni2  4  0.0000  0.5000  0.1040  1
  Ni  Ni3  4  0.0000  0.5000  0.3017  1
  Ni  Ni4  2  0.0000  0.5000  0.5000  1
  Ni  Ni5  2  0.5000  0.5000  0.2029  1
  Ni  Ni6  2  0.5000  0.5000  0.4007  1
  Ni  Ni7  1  0.5000  0.5000  0.0000  1
  Pd  Pd8  1  0.0000  0.0000  0.0000  1
]