data_[Nd36Mg3Rh21]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
  Rh  2.2800  1.3500  0.7450
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [14.9565]
_cell_length_b [14.9565]
_cell_length_c [8.7251]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Nd12MgRh7]
_chemical_formula_sum '[Nd36 Mg3 Rh21]'
_cell_volume [1690.2758]
_cell_formula_units_Z [3]
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  18  0.0183  0.5818  0.3208  1.0
  Nd  Nd1  18  0.0406  0.8768  0.2794  1.0
  Mg  Mg2  3  0.0000  0.0000  0.0000  1.0
  Rh  Rh3  18  0.0471  0.8554  0.9163  1.0
  Rh  Rh4  3  0.0000  0.0000  0.5000  1.0
]