data_[Nd6Tl3Cl3]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0010]
_cell_length_b [4.0010]
_cell_length_c [24.6466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nd2TlCl]
_chemical_formula_sum '[Nd6 Tl3 Cl3]'
_cell_volume [341.6839]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0696  1
  Nd  Nd1  3  0.0000  0.0000  0.2635  1
  Tl  Tl2  3  0.0000  0.0000  0.4997  1
  Cl  Cl3  3  0.0000  0.0000  0.6672  1
]