data_[Nd4Se8]
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 [P2_1/c]
_cell_length_a [8.5524]
_cell_length_b [4.2004]
_cell_length_c [8.4436]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2021]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NdSe2]
_chemical_formula_sum '[Nd4 Se8]'
_cell_volume [303.3235]
_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  0.2746  0.2227  0.1267  1.0
  Se  Se1  4  0.0021  0.6853  0.1189  1.0
  Se  Se2  4  0.3678  0.7431  0.3747  1.0
]