data_[Nd8Sc4Cu4Se20]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9872]
_cell_length_b [17.3180]
_cell_length_c [11.8964]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2ScCuSe5]
_chemical_formula_sum '[Nd8 Sc4 Cu4 Se20]'
_cell_volume [821.4550]
_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  0.1105  0.6881  1.0
  Nd  Nd1  4  0.0000  0.1255  0.3086  1.0
  Sc  Sc2  4  0.0000  0.1919  0.0117  1.0
  Cu  Cu3  4  0.0000  0.4314  0.4541  1.0
  Se  Se4  4  0.0000  0.0469  0.0610  1.0
  Se  Se5  4  0.0000  0.2869  0.6656  1.0
  Se  Se6  4  0.0000  0.3075  0.3522  1.0
  Se  Se7  4  0.0000  0.3518  0.0018  1.0
  Se  Se8  4  0.0000  0.4992  0.7809  1.0
]