data_[Pd6Se8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P31m]
_cell_length_a [9.1165]
_cell_length_b [9.1165]
_cell_length_c [18.2838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [Pd3Se4]
_chemical_formula_sum '[Pd6 Se8]'
_cell_volume [1315.9937]
_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
[
  Pd  Pd0  3  0.0000  0.8196  0.4206  1
  Pd  Pd1  2  0.3333  0.6667  0.4671  1
  Pd  Pd2  1  0.0000  0.0000  0.5425  1
  Se  Se3  6  0.1613  0.3693  0.5102  1
  Se  Se4  2  0.3333  0.6667  0.6002  1
]