data_[Nd36Ho18Th3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Ho  1.2300  1.7500  1.0410
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [13.3317]
_cell_length_b [13.3317]
_cell_length_c [12.8978]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Nd12Ho6Th]
_chemical_formula_sum '[Nd36 Ho18 Th3]'
_cell_volume [1985.2606]
_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  18  0.0000  0.2624  0.0000  1
  Nd  Nd1  18  0.0571  0.5286  0.1130  1
  Ho  Ho2  18  0.0877  0.1755  0.7724  1
  Th  Th3  3  0.0000  0.0000  0.0000  1
]