data_[Nd4In4Sn8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  In  1.7800  1.5500  0.9400
  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 [4.1599]
_cell_length_b [19.3846]
_cell_length_c [13.5200]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [NdInSn2Se5]
_chemical_formula_sum '[Nd4 In4 Sn8 Se20]'
_cell_volume [1090.2191]
_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  0.1943  0.0177  1.0
  In  In1  4  0.0000  0.4579  0.4309  1.0
  Sn  Sn2  4  0.0000  0.1318  0.3261  1.0
  Sn  Sn3  4  0.0000  0.1526  0.6629  1.0
  Se  Se4  4  0.0000  0.0366  0.0503  1.0
  Se  Se5  4  0.0000  0.2965  0.6757  1.0
  Se  Se6  4  0.0000  0.3265  0.3652  1.0
  Se  Se7  4  0.0000  0.3455  0.0187  1.0
  Se  Se8  4  0.0000  0.4640  0.7765  1.0
]