data_[Nd2Sn6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [11.4874]
_cell_length_b [3.9246]
_cell_length_c [12.3941]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.4652]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(SnS2)3]
_chemical_formula_sum '[Nd2 Sn6 S12]'
_cell_volume [500.2119]
_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
[
  Nd  Nd0  2  0.3455  0.2500  0.0721  1.0
  Sn  Sn1  2  0.0247  0.2500  0.1545  1.0
  Sn  Sn2  2  0.2919  0.2500  0.7400  1.0
  Sn  Sn3  2  0.3651  0.7500  0.4993  1.0
  S  S4  2  0.1141  0.2500  0.8190  1.0
  S  S5  2  0.1552  0.7500  0.0737  1.0
  S  S6  2  0.1916  0.7500  0.5885  1.0
  S  S7  2  0.2486  0.2500  0.3515  1.0
  S  S8  2  0.3896  0.7500  0.9120  1.0
  S  S9  2  0.4873  0.7500  0.2543  1.0
]