data_[Ti12In4Pd4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  In  1.7800  1.5500  0.9400
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.5744]
_cell_length_b [3.0245]
_cell_length_c [11.5699]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2428]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti3InPd]
_chemical_formula_sum '[Ti12 In4 Pd4]'
_cell_volume [357.0133]
_cell_formula_units_Z [4]
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  4  0.0547  0.0000  0.8768  1
  Ti  Ti1  4  0.1369  0.0000  0.4632  1
  Ti  Ti2  4  0.1628  0.5000  0.2641  1
  In  In3  4  0.0912  0.5000  0.6711  1
  Pd  Pd4  4  0.2046  0.0000  0.0888  1
]