data_[Nd12Tl4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0706]
_cell_length_b [13.8541]
_cell_length_c [6.8375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd3TlS6]
_chemical_formula_sum '[Nd12 Tl4 S24]'
_cell_volume [1048.6840]
_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
[
  Nd  Nd0  8  0.1868  0.0984  0.9824  1.0
  Nd  Nd1  4  0.0000  0.4037  0.8948  1.0
  Tl  Tl2  4  0.0000  0.1998  0.5048  1.0
  S  S3  8  0.1618  0.4714  0.1873  1.0
  S  S4  8  0.1728  0.2698  0.7138  1.0
  S  S5  4  0.0000  0.0306  0.6790  1.0
  S  S6  4  0.0000  0.2211  0.1397  1.0
]