data_[Ti1Pd1Se4]
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 [P2/m]
_cell_length_a [6.0972]
_cell_length_b [3.6161]
_cell_length_c [6.9618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2404]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TiPdSe4]
_chemical_formula_sum '[Ti1 Pd1 Se4]'
_cell_volume [146.5983]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5000  1.0
  Pd  Pd1  1  0.5000  0.0000  0.5000  1.0
  Se  Se2  2  0.2415  0.0000  0.7315  1.0
  Se  Se3  2  0.2625  0.5000  0.2737  1.0
]