data_[Ca8Al4Cu8]
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/c]
_cell_length_a [9.6495]
_cell_length_b [5.6798]
_cell_length_c [8.0083]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4523]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ca2AlCu2]
_chemical_formula_sum '[Ca8 Al4 Cu8]'
_cell_volume [428.5892]
_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  8  0.1510  0.3672  0.6514  1.0
  Al  Al1  4  0.0000  0.1274  0.2500  1.0
  Cu  Cu2  8  0.1293  0.1337  0.0013  1.0
]