data_[Li4Pd4Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.8866]
_cell_length_b [3.9042]
_cell_length_c [19.9572]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Li2Pd2Se3]
_chemical_formula_sum '[Li4 Pd4 Se6]'
_cell_volume [692.4150]
_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
[
  Li  Li0  2  0.2541  0.5000  0.6245  1
  Li  Li1  2  0.4859  0.5000  0.3951  1
  Pd  Pd2  2  0.1812  0.5000  0.4462  1
  Pd  Pd3  2  0.3917  0.0000  0.5036  1
  Se  Se4  2  0.1041  0.0000  0.5229  1
  Se  Se5  2  0.2909  0.0000  0.3796  1
  Se  Se6  2  0.4484  0.0000  0.6280  1
]