data_[Li6Nd2Tm4S12]
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
  Tm  1.2500  1.7500  1.0950
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8031]
_cell_length_b [11.7904]
_cell_length_c [6.5809]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.0608]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Li3Nd(TmS3)2]
_chemical_formula_sum '[Li6 Nd2 Tm4 S12]'
_cell_volume [495.8391]
_cell_formula_units_Z [2]
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  0.1711  0.5000  1.0
  Li  Li1  2  0.0000  0.5000  0.5000  1.0
  Nd  Nd2  2  0.0000  0.0000  0.0000  1.0
  Tm  Tm3  4  0.0000  0.3336  0.0000  1.0
  S  S4  8  0.2444  0.6728  0.7503  1.0
  S  S5  4  0.2379  0.5000  0.2518  1.0
]