data_[Ni1Pd2Se3]
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 [Pmm2]
_cell_length_a [3.4630]
_cell_length_b [5.5937]
_cell_length_c [18.7256]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [NiPd2Se3]
_chemical_formula_sum '[Ni1 Pd2 Se3]'
_cell_volume [362.7341]
_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
[
  Ni  Ni0  1  0.0000  0.5000  0.4493  1
  Pd  Pd1  2  0.5000  0.2520  0.5505  1
  Se  Se2  2  0.5000  0.2397  0.4169  1
  Se  Se3  1  0.0000  0.5000  0.6159  1
]