data_[Nd8Sn4Se16]
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 [Cmcm]
_cell_length_a [4.2084]
_cell_length_b [13.9283]
_cell_length_c [14.4847]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Nd2SnSe4]
_chemical_formula_sum '[Nd8 Sn4 Se16]'
_cell_volume [849.0365]
_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  8  0.0000  0.1362  0.0686  1.0
  Sn  Sn1  4  0.0000  0.3938  0.2500  1.0
  Se  Se2  8  0.0000  0.2279  0.6175  1.0
  Se  Se3  4  0.0000  0.0341  0.2500  1.0
  Se  Se4  4  0.0000  0.5000  0.0000  1.0
]