data_[Na4Nd4Fe4S12]
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
  Fe  1.8300  1.4000  0.8525
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.0391]
_cell_length_b [4.0520]
_cell_length_c [11.5298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaNdFeS3]
_chemical_formula_sum '[Na4 Nd4 Fe4 S12]'
_cell_volume [515.7328]
_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
[
  Na  Na0  4  0.1629  0.2500  0.4910  1
  Nd  Nd1  4  0.0177  0.2500  0.8221  1
  Fe  Fe2  4  0.2466  0.2500  0.2105  1
  S  S3  4  0.0579  0.7500  0.6502  1
  S  S4  4  0.1145  0.2500  0.0588  1
  S  S5  4  0.2164  0.7500  0.3070  1
]