data_[Nd2Y12Th6]
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 [P2_1/m]
_cell_length_a [13.2650]
_cell_length_b [3.5072]
_cell_length_c [14.3608]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.4585]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Nd(Y2Th)3]
_chemical_formula_sum '[Nd2 Y12 Th6]'
_cell_volume [662.4509]
_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  0.3162  0.2500  0.1061  1
  Y  Y1  2  0.0616  0.7500  0.0980  1
  Y  Y2  2  0.1220  0.7500  0.4991  1
  Y  Y3  2  0.2240  0.7500  0.2977  1
  Y  Y4  2  0.2555  0.2500  0.7039  1
  Y  Y5  2  0.3723  0.2500  0.4796  1
  Y  Y6  2  0.4242  0.7500  0.8965  1
  Th  Th7  2  0.0082  0.7500  0.7017  1
  Th  Th8  2  0.1727  0.7500  0.8958  1
  Th  Th9  2  0.4813  0.7500  0.2925  1
]