data_[Ti9Pd3Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [6.1661]
_cell_length_b [6.1661]
_cell_length_c [18.6750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Ti3PdSe6]
_chemical_formula_sum '[Ti9 Pd3 Se18]'
_cell_volume [614.9167]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.3362  1
  Ti  Ti1  3  0.0000  0.0000  0.0000  1
  Pd  Pd2  3  -0.0000  0.0000  0.5000  1
  Se  Se3  18  0.0020  0.3448  0.4163  1
]