data_[Zr4Al4Cu4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.2471]
_cell_length_b [6.5211]
_cell_length_c [7.3927]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [ZrAlCu]
_chemical_formula_sum '[Zr4 Al4 Cu4]'
_cell_volume [204.7468]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.4611  1.0
  Zr  Zr1  2  0.0000  0.5000  0.4223  1.0
  Al  Al2  4  0.0000  0.2684  0.7773  1.0
  Cu  Cu3  4  0.0000  0.2164  0.1096  1.0
]