data_[Nd4Sc8Se16]
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 [Cmcm]
_cell_length_a [3.9282]
_cell_length_b [12.8006]
_cell_length_c [13.4714]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd(ScSe2)2]
_chemical_formula_sum '[Nd4 Sc8 Se16]'
_cell_volume [677.3911]
_cell_formula_units_Z [4]
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  0.3783  0.2500  1.0
  Sc  Sc1  8  0.0000  0.1289  0.0643  1.0
  Se  Se2  8  0.0000  0.2294  0.6153  1.0
  Se  Se3  4  0.0000  0.0505  0.2500  1.0
  Se  Se4  4  0.0000  0.5000  0.0000  1.0
]