data_[Nd2Sc6Al8]
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 [Pmma]
_cell_length_a [9.8632]
_cell_length_b [6.5747]
_cell_length_c [5.1838]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [NdSc3Al4]
_chemical_formula_sum '[Nd2 Sc6 Al8]'
_cell_volume [336.1528]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.0000  1
  Sc  Sc1  2  0.0000  0.0000  0.0000  1
  Sc  Sc2  2  0.2500  0.0000  0.6276  1
  Sc  Sc3  2  0.2500  0.5000  0.5893  1
  Al  Al4  4  0.0000  0.2243  0.5000  1
  Al  Al5  4  0.2500  0.2245  0.1335  1
]