data_[Nd3Y12Mg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nd  1.1400  1.8500  1.2765
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.0547]
_cell_length_b [5.0547]
_cell_length_c [20.2842]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Nd3Y12Mg]
_chemical_formula_sum '[Nd3 Y12 Mg1]'
_cell_volume [518.2667]
_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  0.0000  0.0000  0.2479  1
  Nd  Nd1  1  0.0000  0.0000  0.5000  1
  Y  Y2  4  0.0000  0.5000  0.1211  1
  Y  Y3  4  0.0000  0.5000  0.3731  1
  Y  Y4  2  0.5000  0.5000  0.2441  1
  Y  Y5  1  0.5000  0.5000  0.0000  1
  Y  Y6  1  0.5000  0.5000  0.5000  1
  Mg  Mg7  1  0.0000  0.0000  0.0000  1
]