data_[Na4Nd4Mn4S12]
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
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.0912]
_cell_length_b [4.0545]
_cell_length_c [8.2707]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.3077]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [NaNdMnS3]
_chemical_formula_sum '[Na4 Nd4 Mn4 S12]'
_cell_volume [550.0662]
_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  0.1271  0.0000  0.0715  1
  Nd  Nd1  4  0.1754  0.0000  0.6128  1
  Mn  Mn2  4  0.0072  0.5000  0.7194  1
  S  S3  4  0.1573  0.5000  0.3622  1
  S  S4  4  0.1603  0.5000  0.8286  1
  S  S5  2  0.0000  0.0000  0.5000  1
  S  S6  2  0.0000  0.5000  0.0000  1
]