data_[Nd8Er8Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Er  1.2400  1.7500  1.0300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmce]
_cell_length_a [14.8416]
_cell_length_b [7.7785]
_cell_length_c [7.7091]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [64]
_chemical_formula_structural [Nd2Er2Se5]
_chemical_formula_sum '[Nd8 Er8 Se20]'
_cell_volume [889.9796]
_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  8  0.1980  0.0000  0.0000  1
  Er  Er1  8  0.0000  0.1512  0.6564  1
  Se  Se2  16  0.1337  0.1587  0.3458  1
  Se  Se3  4  0.0000  0.0000  0.0000  1
]