data_[Mg2Al6Cu8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.5942]
_cell_length_b [5.7344]
_cell_length_c [4.5073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [MgAl3Cu4]
_chemical_formula_sum '[Mg2 Al6 Cu8]'
_cell_volume [222.1321]
_cell_formula_units_Z [2]
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  0.5000  0.0000  1
  Al  Al1  2  0.0000  0.0000  0.0000  1
  Al  Al2  2  0.2500  0.0000  0.6007  1
  Al  Al3  2  0.2500  0.5000  0.5681  1
  Cu  Cu4  4  0.0000  0.2395  0.5000  1
  Cu  Cu5  4  0.2500  0.2363  0.1061  1
]