data_[Nd6Tm12Th3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Tm  1.2500  1.7500  1.0950
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.5920]
_cell_length_b [3.5920]
_cell_length_c [60.2244]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nd2Tm4Th]
_chemical_formula_sum '[Nd6 Tm12 Th3]'
_cell_volume [672.9509]
_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  0.6175  1
  Nd  Nd1  3  0.0000  0.0000  0.7136  1
  Tm  Tm2  3  0.0000  0.0000  0.4285  1
  Tm  Tm3  3  0.0000  0.0000  0.5235  1
  Tm  Tm4  3  0.0000  0.0000  0.9025  1
  Tm  Tm5  3  0.0000  0.0000  0.9992  1
  Th  Th6  3  0.0000  0.0000  0.8094  1
]