data_[Mg14Sc1Pb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [6.3844]
_cell_length_b [6.3844]
_cell_length_c [9.2425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg14ScPb]
_chemical_formula_sum '[Mg14 Sc1 Pb1]'
_cell_volume [376.7310]
_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
[
  Mg  Mg0  8  0.2540  0.7460  0.2460  1
  Mg  Mg1  2  0.0000  0.5000  0.0000  1
  Mg  Mg2  2  0.0000  0.5000  0.5000  1
  Mg  Mg3  1  0.0000  0.0000  0.0000  1
  Mg  Mg4  1  0.5000  0.5000  0.0000  1
  Sc  Sc5  1  0.5000  0.5000  0.5000  1
  Pb  Pb6  1  0.0000  0.0000  0.5000  1
]