data_[Nd9Sc3Tl12S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.1938]
_cell_length_b [8.1938]
_cell_length_c [22.5050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd3Sc(TlS2)4]
_chemical_formula_sum '[Nd9 Sc3 Tl12 S24]'
_cell_volume [1308.5242]
_cell_formula_units_Z [3]
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  9  0.0000  0.5000  0.0000  1.0
  Sc  Sc1  3  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  9  0.0000  0.5000  0.5000  1.0
  Tl  Tl3  3  -0.0000  -0.0000  0.5000  1.0
  S  S4  18  0.0190  0.5095  0.7326  1.0
  S  S5  6  0.0000  0.0000  0.2643  1.0
]