data_[Mg4Al8Cu4]
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 [Cmcm]
_cell_length_a [3.9998]
_cell_length_b [9.2942]
_cell_length_c [7.1312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [MgAl2Cu]
_chemical_formula_sum '[Mg4 Al8 Cu4]'
_cell_volume [265.1030]
_cell_formula_units_Z [4]
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  4  0.0000  0.0649  0.2500  1.0
  Al  Al1  8  0.0000  0.3560  0.0548  1.0
  Cu  Cu2  4  0.0000  0.2205  0.7500  1.0
]