data_[Ni2Pd4Se6]
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 [Amm2]
_cell_length_a [18.7355]
_cell_length_b [3.0659]
_cell_length_c [12.3952]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [NiPd2Se3]
_chemical_formula_sum '[Ni2 Pd4 Se6]'
_cell_volume [711.9862]
_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
[
  Ni  Ni0  2  0.5000  0.0000  0.6654  1
  Pd  Pd1  4  0.4230  0.0000  0.8526  1
  Se  Se2  4  0.4003  0.0000  0.1935  1
  Se  Se3  2  0.5000  0.0000  0.4704  1
]