data_[Nd2Y6Th2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.3324]
_cell_length_b [6.8303]
_cell_length_c [9.2972]
_cell_angle_alpha [71.4434]
_cell_angle_beta [89.8339]
_cell_angle_gamma [62.4616]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NdY3Th]
_chemical_formula_sum '[Nd2 Y6 Th2]'
_cell_volume [333.0141]
_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  2  0.3671  0.0933  0.1529  1
  Y  Y1  2  0.1601  0.5034  0.7416  1
  Y  Y2  2  0.2275  0.7016  0.0448  1
  Y  Y3  2  0.4426  0.2987  0.4464  1
  Th  Th4  2  0.0247  0.0968  0.6516  1
]