data_[Al2Ga4Cu12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.2264]
_cell_length_b [3.7793]
_cell_length_c [7.8549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8646]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al(GaCu3)2]
_chemical_formula_sum '[Al2 Ga4 Cu12]'
_cell_volume [233.7086]
_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
[
  Al  Al0  2  0.0000  0.0000  0.5000  1.0
  Ga  Ga1  4  0.1734  0.5000  0.7373  1.0
  Cu  Cu2  4  0.0001  0.0000  0.1664  1.0
  Cu  Cu3  4  0.1635  0.5000  0.0552  1.0
  Cu  Cu4  4  0.1664  0.5000  0.3920  1.0
]