data_[Ti4Sn2Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Sn  1.9600  1.4500  0.8300
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [2.9593]
_cell_length_b [7.4146]
_cell_length_c [13.7991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ti2SnPd6]
_chemical_formula_sum '[Ti4 Sn2 Pd12]'
_cell_volume [302.7829]
_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
[
  Ti  Ti0  4  0.0000  0.0000  0.3352  1
  Sn  Sn1  2  0.0000  0.0000  0.0000  1
  Pd  Pd2  8  0.0000  0.1973  0.1692  1
  Pd  Pd3  4  0.0000  0.1853  0.5000  1
]