data_[Nd8Se12]
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 [C2/c]
_cell_length_a [7.5572]
_cell_length_b [12.5680]
_cell_length_c [7.3371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Nd2Se3]
_chemical_formula_sum '[Nd8 Se12]'
_cell_volume [656.4219]
_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  0.0875  0.2500  1.0
  Nd  Nd1  4  0.0000  0.2610  0.7500  1.0
  Se  Se2  8  0.2259  0.0893  0.9954  1.0
  Se  Se3  4  0.2500  0.2500  0.5000  1.0
]