data_[Nd4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0038]
_cell_length_b [26.4598]
_cell_length_c [4.0021]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NdSe3]
_chemical_formula_sum '[Nd4 Se12]'
_cell_volume [423.9839]
_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  0.1725  0.2500  1.0
  Se  Se1  4  0.0000  0.0808  0.7500  1.0
  Se  Se2  4  0.0000  0.2922  0.2500  1.0
  Se  Se3  4  0.0000  0.4192  0.7500  1.0
]