data_[Nd16Er6Th4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Th  1.3000  1.8000  1.0800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.4128]
_cell_length_b [7.9517]
_cell_length_c [18.2324]
_cell_angle_alpha [80.9769]
_cell_angle_beta [84.8595]
_cell_angle_gamma [75.5839]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Nd8Er3Th2]
_chemical_formula_sum '[Nd16 Er6 Th4]'
_cell_volume [888.0582]
_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  0.0365  0.5897  0.7411  1
  Nd  Nd1  2  0.0760  0.9583  0.3273  1
  Nd  Nd2  2  0.1356  0.5397  0.0766  1
  Nd  Nd3  2  0.1988  0.1342  0.8035  1
  Nd  Nd4  2  0.3094  0.6886  0.8819  1
  Nd  Nd5  2  0.3347  0.6227  0.5768  1
  Nd  Nd6  2  0.3973  0.1846  0.5796  1
  Nd  Nd7  2  0.4317  0.2242  0.9611  1
  Er  Er8  2  0.3890  0.6339  0.2351  1
  Er  Er9  2  0.4840  0.1902  0.2993  1
  Er  Er10  1  0.0000  0.0000  0.0000  1
  Er  Er11  1  0.0000  0.0000  0.5000  1
  Th  Th12  2  0.1347  0.5034  0.4218  1
  Th  Th13  2  0.2577  0.0863  0.1499  1
]