data_[Mg3Au13]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [4.1376]
_cell_length_b [4.1376]
_cell_length_c [16.7398]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Mg3Au13]
_chemical_formula_sum '[Mg3 Au13]'
_cell_volume [286.5831]
_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  1  0.0000  0.0000  0.1255  1.0
  Mg  Mg1  1  0.0000  0.0000  0.8742  1.0
  Mg  Mg2  1  0.5000  0.5000  0.6243  1.0
  Au  Au3  2  0.0000  0.5000  0.0003  1.0
  Au  Au4  2  0.0000  0.5000  0.2470  1.0
  Au  Au5  2  0.0000  0.5000  0.5032  1.0
  Au  Au6  2  0.0000  0.5000  0.7498  1.0
  Au  Au7  1  0.0000  0.0000  0.3760  1.0
  Au  Au8  1  0.0000  0.0000  0.6252  1.0
  Au  Au9  1  0.5000  0.5000  0.1245  1.0
  Au  Au10  1  0.5000  0.5000  0.3731  1.0
  Au  Au11  1  0.5000  0.5000  0.8765  1.0
]