data_[La6Nd8Se16]
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 [C2/m]
_cell_length_a [12.0442]
_cell_length_b [12.0471]
_cell_length_c [8.4861]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.7719]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3(NdSe2)4]
_chemical_formula_sum '[La6 Nd8 Se16]'
_cell_volume [874.1384]
_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
[
  La  La0  4  0.2500  0.2500  0.5000  1
  La  La1  2  0.0000  0.5000  0.5000  1
  Nd  Nd2  4  0.2500  0.2500  0.0000  1
  Nd  Nd3  2  0.0000  0.0000  0.0000  1
  Nd  Nd4  2  0.0000  0.0000  0.5000  1
  Se  Se5  4  0.0000  0.2486  0.5000  1
  Se  Se6  4  0.0000  0.2504  0.0000  1
  Se  Se7  4  0.2481  0.0000  0.4996  1
  Se  Se8  4  0.2495  0.0000  0.9971  1
]