data_[Nd2Th2Sc6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Th  1.3000  1.8000  1.0800
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.3593]
_cell_length_b [3.4507]
_cell_length_c [10.0082]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6929]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NdThSc3]
_chemical_formula_sum '[Nd2 Th2 Sc6]'
_cell_volume [277.9337]
_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  0.3438  0.2500  0.5503  1
  Th  Th1  2  0.1530  0.2500  0.9448  1
  Sc  Sc2  2  0.0395  0.7500  0.6507  1
  Sc  Sc3  2  0.2463  0.7500  0.2412  1
  Sc  Sc4  2  0.4596  0.7500  0.8571  1
]