data_[Ni9Pd3Se18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ni  1.9100  1.3500  0.7400
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [6.2735]
_cell_length_b [6.2735]
_cell_length_c [16.1619]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ni3PdSe6]
_chemical_formula_sum '[Ni9 Pd3 Se18]'
_cell_volume [550.8630]
_cell_formula_units_Z [3]
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
[
  Ni  Ni0  3  0.0000  0.0000  0.1513  1.0
  Ni  Ni1  3  0.0000  0.0000  0.3483  1.0
  Ni  Ni2  3  0.0000  0.0000  0.6542  1.0
  Pd  Pd3  3  0.0000  0.0000  0.8496  1.0
  Se  Se4  9  0.0046  0.6884  0.7470  1.0
  Se  Se5  9  0.0154  0.3054  0.2519  1.0
]