data_[Nd10Sc2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.2178]
_cell_length_b [12.5348]
_cell_length_c [7.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4898]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd5ScSe6]
_chemical_formula_sum '[Nd10 Sc2 Se12]'
_cell_volume [617.8185]
_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  4  0.0000  0.1756  0.5000  1
  Nd  Nd1  4  0.0000  0.3335  0.0000  1
  Nd  Nd2  2  0.0000  0.5000  0.5000  1
  Sc  Sc3  2  0.0000  0.0000  0.0000  1
  Se  Se4  8  0.2364  0.1580  0.2372  1
  Se  Se5  4  0.2338  0.0000  0.7543  1
]