data_[Nd4Y2Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  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 [7.1693]
_cell_length_b [12.4148]
_cell_length_c [7.8827]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.6449]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd2Y(TlS2)3]
_chemical_formula_sum '[Nd4 Y2 Tl6 S12]'
_cell_volume [668.5949]
_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  0.0000  0.3333  0.0000  1.0
  Y  Y1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  4  0.0000  0.1674  0.5000  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  S  S4  8  0.2298  0.1625  0.2016  1.0
  S  S5  4  0.2427  0.5000  0.2036  1.0
]