data_[Nd5Mg1Al4]
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
  Al  1.6100  1.2500  0.6750
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.7271]
_cell_length_b [3.7271]
_cell_length_c [19.0842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd5MgAl4]
_chemical_formula_sum '[Nd5 Mg1 Al4]'
_cell_volume [265.1009]
_cell_formula_units_Z [1]
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  0.5000  0.5000  0.1086  1.0
  Nd  Nd1  2  0.5000  0.5000  0.3044  1.0
  Nd  Nd2  1  0.5000  0.5000  0.5000  1.0
  Mg  Mg3  1  0.0000  0.0000  0.0000  1.0
  Al  Al4  2  0.0000  0.0000  0.2033  1.0
  Al  Al5  2  0.0000  0.0000  0.4018  1.0
]