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 [3.9707]
_cell_length_b [16.9906]
_cell_length_c [10.7637]
_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 [726.1627]
_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  0.2211  0.0008  1.0
  Nd  Nd1  4  0.0000  0.1119  0.3061  1.0
  Nd  Nd2  4  0.0000  0.1240  0.6864  1.0
  Mn  Mn3  4  0.0000  0.4060  0.4840  1.0
  S  S4  4  0.0000  0.0342  0.0587  1.0
  S  S5  4  0.0000  0.2981  0.3422  1.0
  S  S6  4  0.0000  0.3129  0.6486  1.0
  S  S7  4  0.0000  0.3582  0.9975  1.0
  S  S8  4  0.0000  0.4814  0.2997  1.0
]