data_[Pd3Se2I3]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1668]
_cell_length_b [6.5874]
_cell_length_c [20.0392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [94.4466]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Pd3Se2I3]
_chemical_formula_sum '[Pd3 Se2 I3]'
_cell_volume [811.6008]
_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
[
  Pd  Pd0  1  0.2927  0.2160  0.4740  1
  Pd  Pd1  1  0.8586  0.0250  0.5237  1
  Pd  Pd2  1  0.8626  0.5258  0.5250  1
  Se  Se3  1  0.5892  0.2555  0.5576  1
  Se  Se4  1  0.9262  0.2787  0.4381  1
  I  I5  1  0.1837  0.7955  0.4823  1
  I  I6  1  0.4794  0.4050  0.3739  1
  I  I7  1  0.7666  0.7677  0.6253  1
]