data_[Mg2Ti4Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  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 [14.0844]
_cell_length_b [3.9827]
_cell_length_c [6.3984]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Mg(TiPd4)2]
_chemical_formula_sum '[Mg2 Ti4 Pd16]'
_cell_volume [343.6220]
_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
[
  Mg  Mg0  2  0.0000  0.5000  0.0000  1.0
  Ti  Ti1  4  0.2209  0.0000  0.6659  1.0
  Pd  Pd2  4  0.0434  0.0000  0.7248  1.0
  Pd  Pd3  4  0.1014  0.5000  0.4636  1.0
  Pd  Pd4  4  0.1480  0.0000  0.2068  1.0
  Pd  Pd5  4  0.1794  0.5000  0.9161  1.0
]