data_[Nd10Tl2S8]
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 [C2/m]
_cell_length_a [13.8756]
_cell_length_b [4.1051]
_cell_length_c [10.3484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.9408]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd5TlS4]
_chemical_formula_sum '[Nd10 Tl2 S8]'
_cell_volume [510.7877]
_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  4  0.1137  0.5000  0.8912  1
  Nd  Nd1  4  0.2040  0.0000  0.3148  1
  Nd  Nd2  2  0.0000  0.0000  0.5000  1
  Tl  Tl3  2  0.0000  0.0000  0.0000  1
  S  S4  4  0.0954  0.5000  0.3988  1
  S  S5  4  0.2029  0.0000  0.7895  1
]