data_[Nd7Y3Th1]
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 [P3m1]
_cell_length_a [7.2449]
_cell_length_b [7.2449]
_cell_length_c [8.7604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nd7Y3Th]
_chemical_formula_sum '[Nd7 Y3 Th1]'
_cell_volume [398.2151]
_cell_formula_units_Z [1]
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  0.0018  0.5009  0.4539  1
  Nd  Nd1  3  0.3272  0.1636  0.1169  1
  Nd  Nd2  1  0.3333  0.6667  0.1172  1
  Y  Y3  3  0.1642  0.3284  0.7787  1
  Th  Th4  1  0.0000  0.0000  0.4493  1
]