data_[Nd4Tl8As4S16]
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
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.7746]
_cell_length_b [8.3197]
_cell_length_c [8.9124]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.1942]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [NdTl2AsS4]
_chemical_formula_sum '[Nd4 Tl8 As4 S16]'
_cell_volume [895.2571]
_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  4  0.2502  0.2590  0.0100  1.0
  Tl  Tl1  4  0.2501  0.2586  0.4993  1.0
  Tl  Tl2  2  0.0087  0.5000  0.5014  1.0
  Tl  Tl3  2  0.4975  0.0000  0.9758  1.0
  As  As4  2  0.0034  0.0000  0.0469  1.0
  As  As5  2  0.0424  0.0000  0.6079  1.0
  S  S6  4  0.0167  0.2185  0.7379  1.0
  S  S7  4  0.4887  0.2828  0.1951  1.0
  S  S8  2  0.2046  0.0000  0.1902  1.0
  S  S9  2  0.2364  0.0000  0.7791  1.0
  S  S10  2  0.2470  0.5000  0.7904  1.0
  S  S11  2  0.2478  0.5000  0.2235  1.0
]