data_[Nd3Nb18Se24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Nb  1.6000  1.4500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.5052]
_cell_length_b [9.5052]
_cell_length_c [12.5816]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd(Nb3Se4)2]
_chemical_formula_sum '[Nd3 Nb18 Se24]'
_cell_volume [984.4385]
_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  3  0.0000  0.0000  0.0000  1
  Nb  Nb1  18  0.0219  0.8395  0.3922  1
  Se  Se2  18  0.0062  0.3716  0.7606  1
  Se  Se3  6  0.0000  0.0000  0.2331  1
]