data_[Ca12Al12Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  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 [11.5371]
_cell_length_b [4.0642]
_cell_length_c [15.5163]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5454]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Al3Cu]
_chemical_formula_sum '[Ca12 Al12 Cu4]'
_cell_volume [693.6990]
_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
[
  Ca  Ca0  4  0.0070  0.5000  0.3865  1
  Ca  Ca1  4  0.1199  0.5000  0.9225  1
  Ca  Ca2  4  0.2448  0.5000  0.2353  1
  Al  Al3  4  0.0324  0.0000  0.2326  1
  Al  Al4  4  0.0955  0.0000  0.0773  1
  Al  Al5  4  0.1899  0.0000  0.5373  1
  Cu  Cu6  4  0.2115  0.0000  0.3774  1
]