data_[Pd6Se6I2]
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 [Amm2]
_cell_length_a [19.9892]
_cell_length_b [4.4597]
_cell_length_c [14.0517]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Pd3Se3I]
_chemical_formula_sum '[Pd6 Se6 I2]'
_cell_volume [1252.6499]
_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
[
  Pd  Pd0  4  0.4233  0.0000  0.3497  1
  Pd  Pd1  2  0.5000  0.0000  0.7898  1
  Se  Se2  4  0.3752  0.0000  0.8178  1
  Se  Se3  2  0.5000  0.0000  0.2090  1
  I  I4  2  0.5000  0.0000  0.5128  1
]