data_[Ti4Pd4Se8]
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 [C2/m]
_cell_length_a [16.2365]
_cell_length_b [3.5470]
_cell_length_c [6.6228]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.7564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiPdSe2]
_chemical_formula_sum '[Ti4 Pd4 Se8]'
_cell_volume [380.0952]
_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  0.1623  0.0000  0.9134  1.0
  Pd  Pd1  4  0.1960  0.5000  0.5955  1.0
  Se  Se2  4  0.0664  0.5000  0.7669  1.0
  Se  Se3  4  0.1930  0.5000  0.2058  1.0
]