data_[Na2Nd4Sm6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Nd  1.1400  1.8500  1.2765
  Sm  1.1700  1.8500  1.2290
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6992]
_cell_length_b [4.0334]
_cell_length_c [8.0738]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6198]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaNd2(SmS2)3]
_chemical_formula_sum '[Na2 Nd4 Sm6 S12]'
_cell_volume [560.1689]
_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
[
  Na  Na0  2  0.0000  0.5000  0.0000  1.0
  Nd  Nd1  4  0.1693  0.0000  0.3380  1.0
  Sm  Sm2  4  0.1664  0.0000  0.8310  1.0
  Sm  Sm3  2  0.0000  0.5000  0.5000  1.0
  S  S4  4  0.0001  0.0000  0.2538  1.0
  S  S5  4  0.1633  0.5000  0.5868  1.0
  S  S6  4  0.1675  0.5000  0.0791  1.0
]