data_[Ba1Nd4Mg5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Nd  1.1400  1.8500  1.2765
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9532]
_cell_length_b [3.9532]
_cell_length_c [20.1446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [BaNd4Mg5]
_chemical_formula_sum '[Ba1 Nd4 Mg5]'
_cell_volume [314.8155]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1.0
  Nd  Nd1  2  0.0000  0.0000  0.2177  1.0
  Nd  Nd2  2  0.0000  0.0000  0.4052  1.0
  Mg  Mg3  2  0.5000  0.5000  0.1238  1.0
  Mg  Mg4  2  0.5000  0.5000  0.3106  1.0
  Mg  Mg5  1  0.5000  0.5000  0.5000  1.0
]