data_[Ti2Sn6Pd12]
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 [P2_1/m]
_cell_length_a [9.0885]
_cell_length_b [3.9166]
_cell_length_c [10.8790]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.4894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ti(SnPd2)3]
_chemical_formula_sum '[Ti2 Sn6 Pd12]'
_cell_volume [362.7513]
_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  2  0.2701  0.2500  0.3406  1.0
  Sn  Sn1  2  0.1663  0.7500  0.9169  1.0
  Sn  Sn2  2  0.2073  0.2500  0.6658  1.0
  Sn  Sn3  2  0.4687  0.2500  0.1908  1.0
  Pd  Pd4  2  0.0141  0.2500  0.4063  1.0
  Pd  Pd5  2  0.0514  0.7500  0.2326  1.0
  Pd  Pd6  2  0.1371  0.2500  0.0782  1.0
  Pd  Pd7  2  0.2603  0.7500  0.4985  1.0
  Pd  Pd8  2  0.3832  0.2500  0.9227  1.0
  Pd  Pd9  2  0.4990  0.7500  0.3933  1.0
]