data_[Pd2S2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pd  2.2000  1.4000  0.8462
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.1389]
_cell_length_b [7.0519]
_cell_length_c [7.3239]
_cell_angle_alpha [104.3936]
_cell_angle_beta [104.3711]
_cell_angle_gamma [102.6396]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [PdSI]
_chemical_formula_sum '[Pd2 S2 I2]'
_cell_volume [191.4020]
_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  2  0.0104  0.3411  0.6587  1.0
  S  S1  2  0.2420  0.4185  0.4222  1.0
  I  I2  2  0.4798  0.8116  0.1891  1.0
]