data_[Ca6Al4Cu8]
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 [10.4378]
_cell_length_b [4.2972]
_cell_length_c [8.2151]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.2913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(AlCu2)2]
_chemical_formula_sum '[Ca6 Al4 Cu8]'
_cell_volume [361.3393]
_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
[
  Ca  Ca0  4  0.1241  0.5000  0.3832  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Al  Al2  4  0.1772  0.5000  0.7789  1.0
  Cu  Cu3  4  0.0861  0.0000  0.6384  1.0
  Cu  Cu4  4  0.2442  0.5000  0.0829  1.0
]