data_[La4Nd4Se4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I4/mmm]
_cell_length_a [5.5826]
_cell_length_b [5.5826]
_cell_length_c [15.2644]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [139]
_chemical_formula_structural [La2Nd2Se2S3]
_chemical_formula_sum '[La4 Nd4 Se4 S6]'
_cell_volume [475.7179]
_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  4  0.0000  0.0000  0.2035  1
  Nd  Nd1  4  0.0000  0.5000  0.0000  1
  Se  Se2  4  0.0000  0.0000  0.3987  1
  S  S3  4  0.0000  0.5000  0.2500  1
  S  S4  2  0.0000  0.0000  0.0000  1
]