data_[Nd4Sn20Se28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1772]
_cell_length_b [14.1074]
_cell_length_c [24.7565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NdSn5Se7]
_chemical_formula_sum '[Nd4 Sn20 Se28]'
_cell_volume [1458.8642]
_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  0.2887  0.2606  1
  Sn  Sn1  4  0.0000  0.0196  0.3495  1
  Sn  Sn2  4  0.0000  0.0504  0.1497  1
  Sn  Sn3  4  0.0000  0.2200  0.5761  1
  Sn  Sn4  4  0.0000  0.2456  0.9232  1
  Sn  Sn5  4  0.0000  0.4913  0.5036  1
  Se  Se6  4  0.0000  0.0636  0.7473  1
  Se  Se7  4  0.0000  0.1235  0.4634  1
  Se  Se8  4  0.0000  0.1462  0.0389  1
  Se  Se9  4  0.0000  0.3005  0.6821  1
  Se  Se10  4  0.0000  0.3321  0.8211  1
  Se  Se11  4  0.0000  0.3796  0.3778  1
  Se  Se12  4  0.0000  0.4207  0.1069  1
]