data_[La4Nd4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9020]
_cell_length_b [4.2773]
_cell_length_c [16.4253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [LaNdSe3]
_chemical_formula_sum '[La4 Nd4 Se12]'
_cell_volume [555.1620]
_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
[
  La  La0  4  0.1401  0.2500  0.7966  1
  Nd  Nd1  4  0.2329  0.7500  0.5435  1
  Se  Se2  4  0.0081  0.2500  0.6078  1
  Se  Se3  4  0.1241  0.7500  0.9343  1
  Se  Se4  4  0.1498  0.2500  0.2187  1
]