data_[Nd4Th2Se6]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P6_3/mmc]
_cell_length_a [4.1295]
_cell_length_b [4.1295]
_cell_length_c [21.6575]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [194]
_chemical_formula_structural [Nd2ThSe3]
_chemical_formula_sum '[Nd4 Th2 Se6]'
_cell_volume [319.8343]
_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  0.3333  0.6667  0.9175  1
  Th  Th1  2  0.0000  0.0000  0.2500  1
  Se  Se2  4  0.3333  0.6667  0.1652  1
  Se  Se3  2  0.0000  0.0000  0.0000  1
]