data_[Nd9Sc3Al24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Sc  1.3600  1.6000  0.8850
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.5964]
_cell_length_b [5.5964]
_cell_length_c [27.6733]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nd3ScAl8]
_chemical_formula_sum '[Nd9 Sc3 Al24]'
_cell_volume [750.5970]
_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  3  0.0000  0.0000  0.3742  1.0
  Nd  Nd1  3  0.0000  0.0000  0.5009  1.0
  Nd  Nd2  3  0.0000  0.0000  0.9993  1.0
  Sc  Sc3  3  0.0000  0.0000  0.8754  1.0
  Al  Al4  9  0.0021  0.5011  0.4393  1.0
  Al  Al5  9  0.1669  0.3339  0.2691  1.0
  Al  Al6  3  0.0000  0.0000  0.1880  1.0
  Al  Al7  3  0.0000  0.0000  0.6870  1.0
]