data_[Nd4Si2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Si  1.9000  1.1000  0.5400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.9316]
_cell_length_b [7.6990]
_cell_length_c [10.8693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.8342]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Nd2SiSe6]
_chemical_formula_sum '[Nd4 Si2 Se12]'
_cell_volume [464.2621]
_cell_formula_units_Z [2]
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  0.2179  0.6071  0.2500  1
  Si  Si1  2  0.5000  0.0000  0.5000  1
  Se  Se2  4  0.1454  0.6688  0.9438  1
  Se  Se3  4  0.2772  0.2140  0.9455  1
  Se  Se4  4  0.3710  0.5314  0.7414  1
]