data_[Nd4Th1Tl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Th  1.3000  1.8000  1.0800
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.7039]
_cell_length_b [5.6627]
_cell_length_c [11.6178]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [Nd4ThTl3]
_chemical_formula_sum '[Nd4 Th1 Tl3]'
_cell_volume [243.6752]
_cell_formula_units_Z [1]
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  2  0.0000  0.5000  0.2567  1
  Nd  Nd1  1  0.0000  0.0000  0.0000  1
  Nd  Nd2  1  0.0000  0.0000  0.5000  1
  Th  Th3  1  0.5000  0.5000  0.0000  1
  Tl  Tl4  2  0.5000  0.0000  0.2438  1
  Tl  Tl5  1  0.5000  0.5000  0.5000  1
]