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 [Pnma]
_cell_length_a [8.0320]
_cell_length_b [4.1001]
_cell_length_c [15.9991]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [NaNdMnS3]
_chemical_formula_sum '[Na4 Nd4 Mn4 S12]'
_cell_volume [526.8803]
_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  0.0719  0.2500  0.7763  1
  Nd  Nd1  4  0.2380  0.2500  0.0456  1
  Mn  Mn2  4  0.1273  0.2500  0.3574  1
  S  S3  4  0.0051  0.2500  0.5906  1
  S  S4  4  0.1250  0.7500  0.9386  1
  S  S5  4  0.1922  0.2500  0.2177  1
]