data_[Nd4Sm8Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8936]
_cell_length_b [17.5572]
_cell_length_c [11.4146]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NdSm2CuS5]
_chemical_formula_sum '[Nd4 Sm8 Cu4 S20]'
_cell_volume [780.3236]
_cell_formula_units_Z [4]
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
[
  Nd  Nd0  4  0.0000  0.1959  0.0099  1.0
  Sm  Sm1  4  0.0000  0.1008  0.6835  1.0
  Sm  Sm2  4  0.0000  0.1140  0.3101  1.0
  Cu  Cu3  4  0.0000  0.4403  0.4532  1.0
  S  S4  4  0.0000  0.0429  0.0604  1.0
  S  S5  4  0.0000  0.2947  0.6875  1.0
  S  S6  4  0.0000  0.3254  0.3385  1.0
  S  S7  4  0.0000  0.3597  0.0026  1.0
  S  S8  4  0.0000  0.4977  0.7783  1.0
]