data_[La1Nd12Mg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  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 [5.0783]
_cell_length_b [5.0783]
_cell_length_c [20.4718]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [La(Nd4Mg)3]
_chemical_formula_sum '[La1 Nd12 Mg3]'
_cell_volume [527.9466]
_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
[
  La  La0  1  0.0000  0.0000  0.0000  1
  Nd  Nd1  4  0.0000  0.5000  0.1307  1
  Nd  Nd2  4  0.0000  0.5000  0.3776  1
  Nd  Nd3  2  0.5000  0.5000  0.2556  1
  Nd  Nd4  1  0.5000  0.5000  0.0000  1
  Nd  Nd5  1  0.5000  0.5000  0.5000  1
  Mg  Mg6  2  0.0000  0.0000  0.2559  1
  Mg  Mg7  1  0.0000  0.0000  0.5000  1
]