data_[Nd18Sn3Se36]
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 [R-3]
_cell_length_a [12.6744]
_cell_length_b [12.6744]
_cell_length_c [12.2445]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd6SnSe12]
_chemical_formula_sum '[Nd18 Sn3 Se36]'
_cell_volume [1703.4417]
_cell_formula_units_Z [3]
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  18  0.0443  0.2725  0.6328  1
  Sn  Sn1  3  0.0000  0.0000  0.0000  1
  Se  Se2  18  0.0327  0.2150  0.3965  1
  Se  Se3  18  0.0788  0.2170  0.8814  1
]