data_[Zr2Ti4Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Ti  1.5400  1.4000  0.8517
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.2152]
_cell_length_b [4.0082]
_cell_length_c [6.4850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.6809]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(TiPd4)2]
_chemical_formula_sum '[Zr2 Ti4 Pd16]'
_cell_volume [350.0322]
_cell_formula_units_Z [2]
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
[
  Zr  Zr0  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti1  4  0.2196  0.0000  0.6621  1.0
  Pd  Pd2  4  0.0418  0.0000  0.7259  1.0
  Pd  Pd3  4  0.1056  0.5000  0.4598  1.0
  Pd  Pd4  4  0.1474  0.0000  0.2036  1.0
  Pd  Pd5  4  0.1809  0.5000  0.9151  1.0
]