data_[Ba4Nd8Se16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [12.9635]
_cell_length_b [4.3520]
_cell_length_c [15.6161]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ba(NdSe2)2]
_chemical_formula_sum '[Ba4 Nd8 Se16]'
_cell_volume [881.0239]
_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
[
  Ba  Ba0  4  0.2441  0.7500  0.3382  1
  Nd  Nd1  4  0.0739  0.7500  0.1072  1
  Nd  Nd2  4  0.0768  0.7500  0.6021  1
  Se  Se3  4  0.0190  0.2500  0.7174  1
  Se  Se4  4  0.0812  0.7500  0.9194  1
  Se  Se5  4  0.1325  0.2500  0.4766  1
  Se  Se6  4  0.2098  0.2500  0.1740  1
]