data_[Nd20Er4Sc8]
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
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [9.0729]
_cell_length_b [9.0729]
_cell_length_c [12.5670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [Nd5ErSc2]
_chemical_formula_sum '[Nd20 Er4 Sc8]'
_cell_volume [1034.4799]
_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  16  0.1497  0.3503  0.6598  1
  Nd  Nd1  4  0.0000  0.0000  0.0000  1
  Er  Er2  4  0.0000  0.0000  0.2500  1
  Sc  Sc3  8  0.1466  0.3534  0.0000  1
]