data_[Nd8Sc4Zn4Se20]
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
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9987]
_cell_length_b [17.6648]
_cell_length_c [12.2334]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2ScZnSe5]
_chemical_formula_sum '[Nd8 Sc4 Zn4 Se20]'
_cell_volume [864.1293]
_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  0.1159  0.6843  1.0
  Nd  Nd1  4  0.0000  0.1323  0.3086  1.0
  Sc  Sc2  4  0.0000  0.2008  0.0143  1.0
  Zn  Zn3  4  0.0000  0.4425  0.4522  1.0
  Se  Se4  4  0.0000  0.0494  0.0637  1.0
  Se  Se5  4  0.0000  0.2868  0.6662  1.0
  Se  Se6  4  0.0000  0.3100  0.3568  1.0
  Se  Se7  4  0.0000  0.3545  0.0010  1.0
  Se  Se8  4  0.0000  0.4971  0.7770  1.0
]