data_[Nd8Er4Cu4Se20]
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
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.0580]
_cell_length_b [17.6285]
_cell_length_c [12.1162]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nd2ErCuSe5]
_chemical_formula_sum '[Nd8 Er4 Cu4 Se20]'
_cell_volume [866.7588]
_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  4  0.0000  0.1090  0.6866  1.0
  Nd  Nd1  4  0.0000  0.1229  0.3092  1.0
  Er  Er2  4  0.0000  0.1934  0.0106  1.0
  Cu  Cu3  4  0.0000  0.4352  0.4549  1.0
  Se  Se4  4  0.0000  0.0432  0.0615  1.0
  Se  Se5  4  0.0000  0.2876  0.6723  1.0
  Se  Se6  4  0.0000  0.3116  0.3472  1.0
  Se  Se7  4  0.0000  0.3559  0.0011  1.0
  Se  Se8  4  0.0000  0.4993  0.7805  1.0
]