data_[La12Pd4S2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [C2/m]
_cell_length_a [7.4816]
_cell_length_b [12.9164]
_cell_length_c [8.2752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.4341]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La6Pd2SI3]
_chemical_formula_sum '[La12 Pd4 S2 I6]'
_cell_volume [762.9462]
_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
[
  La  La0  8  0.2335  0.1661  0.1997  1.0
  La  La1  4  0.2336  0.5000  0.1998  1.0
  Pd  Pd2  4  0.0000  0.3334  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  I  I4  4  0.0000  0.1654  0.5000  1.0
  I  I5  2  0.0000  0.5000  0.5000  1.0
]