data_[Ca4Al4Cu4]
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 [Pbcm]
_cell_length_a [5.6555]
_cell_length_b [7.8190]
_cell_length_c [5.4694]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [57]
_chemical_formula_structural [CaAlCu]
_chemical_formula_sum '[Ca4 Al4 Cu4]'
_cell_volume [241.8572]
_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  0.3643  0.6033  0.2500  1.0
  Al  Al1  4  0.1313  0.2500  0.0000  1.0
  Cu  Cu2  4  0.1161  0.5336  0.7500  1.0
]