data_[Mg4Zn1Au5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.2343]
_cell_length_b [3.2343]
_cell_length_c [16.9175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Mg4ZnAu5]
_chemical_formula_sum '[Mg4 Zn1 Au5]'
_cell_volume [176.9673]
_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  2  0.0000  0.0000  0.1955  1.0
  Mg  Mg1  2  0.0000  0.0000  0.3978  1.0
  Zn  Zn2  1  0.0000  0.0000  0.0000  1.0
  Au  Au3  2  0.5000  0.5000  0.0948  1.0
  Au  Au4  2  0.5000  0.5000  0.2957  1.0
  Au  Au5  1  0.5000  0.5000  0.5000  1.0
]