data_[Mg6Al18Cu12]
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 [C2/m]
_cell_length_a [17.0934]
_cell_length_b [4.1397]
_cell_length_c [9.6926]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.2104]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgAl3Cu2]
_chemical_formula_sum '[Mg6 Al18 Cu12]'
_cell_volume [580.3073]
_cell_formula_units_Z [6]
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  0.1623  0.0000  0.6697  1
  Mg  Mg1  2  0.0000  0.0000  0.0000  1
  Al  Al2  4  0.0063  0.0000  0.3117  1
  Al  Al3  4  0.1321  0.5000  0.1729  1
  Al  Al4  4  0.1883  0.5000  0.9555  1
  Al  Al5  4  0.2020  0.0000  0.3946  1
  Al  Al6  2  0.0000  0.5000  0.5000  1
  Cu  Cu7  4  0.0253  0.5000  0.8581  1
  Cu  Cu8  4  0.1213  0.5000  0.4293  1
  Cu  Cu9  4  0.2037  0.0000  0.1383  1
]