data_[Sr6Li2Nd4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Li  0.9800  1.4500  0.9000
  Nd  1.1400  1.8500  1.2765
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1708]
_cell_length_b [12.4102]
_cell_length_c [7.2050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.3820]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sr3Li(NdS3)2]
_chemical_formula_sum '[Sr6 Li2 Nd4 S12]'
_cell_volume [604.8446]
_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
[
  Sr  Sr0  4  0.0000  0.1648  0.5000  1.0
  Sr  Sr1  2  0.0000  0.5000  0.5000  1.0
  Li  Li2  2  0.0000  0.0000  0.0000  1.0
  Nd  Nd3  4  0.0000  0.3329  0.0000  1.0
  S  S4  8  0.2458  0.1670  0.2363  1.0
  S  S5  4  0.2447  0.5000  0.2344  1.0
]