data_[Nd20Y12Er4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Er  1.2400  1.7500  1.0300
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.3508]
_cell_length_b [11.7474]
_cell_length_c [9.9495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.5808]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Nd5Y3Er]
_chemical_formula_sum '[Nd20 Y12 Er4]'
_cell_volume [1382.8465]
_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  0.1496  0.7474  0.7402  1
  Nd  Nd1  4  0.0000  0.2527  0.0000  1
  Nd  Nd2  4  0.2251  0.0000  0.0472  1
  Nd  Nd3  4  0.2285  0.5000  0.2374  1
  Y  Y4  4  0.0079  0.5000  0.8251  1
  Y  Y5  4  0.0148  0.0000  0.3524  1
  Y  Y6  2  0.0000  0.0000  0.0000  1
  Y  Y7  2  0.0000  0.5000  0.5000  1
  Er  Er8  4  0.2484  0.5000  0.5936  1
]