data_[Pd6Se6]
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 [Pmn2_1]
_cell_length_a [11.9540]
_cell_length_b [4.3488]
_cell_length_c [4.8136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [PdSe]
_chemical_formula_sum '[Pd6 Se6]'
_cell_volume [250.2375]
_cell_formula_units_Z [6]
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  4  0.1960  0.1368  0.2863  1.0
  Pd  Pd1  2  0.0000  0.3551  0.5403  1.0
  Se  Se2  4  0.1798  0.3513  0.7923  1.0
  Se  Se3  2  0.0000  0.8580  0.3046  1.0
]