data_[Li4Nd8Mn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  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 [Cmc2_1]
_cell_length_a [3.9655]
_cell_length_b [16.9976]
_cell_length_c [10.7614]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [LiNd2MnS5]
_chemical_formula_sum '[Li4 Nd8 Mn4 S20]'
_cell_volume [725.3631]
_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
[
  Li  Li0  4  0.0000  0.2209  0.0008  1
  Nd  Nd1  4  0.0000  0.1119  0.3061  1
  Nd  Nd2  4  0.0000  0.1239  0.6865  1
  Mn  Mn3  4  0.0000  0.4061  0.4841  1
  S  S4  4  0.0000  0.0343  0.0586  1
  S  S5  4  0.0000  0.2981  0.3421  1
  S  S6  4  0.0000  0.3130  0.6487  1
  S  S7  4  0.0000  0.3584  0.9975  1
  S  S8  4  0.0000  0.4814  0.2995  1
]