data_[Ti4Pd8Se16]
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 [Cmcm]
_cell_length_a [3.5313]
_cell_length_b [12.8838]
_cell_length_c [12.0718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ti(PdSe2)2]
_chemical_formula_sum '[Ti4 Pd8 Se16]'
_cell_volume [549.2276]
_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  0.0000  0.3797  0.2500  1
  Pd  Pd1  8  0.0000  0.1312  0.0749  1
  Se  Se2  8  0.0000  0.2083  0.6174  1
  Se  Se3  4  0.0000  0.0287  0.2500  1
  Se  Se4  4  0.0000  0.5000  0.0000  1
]