data_[Zr2Al1Cu4]
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 [P3m1]
_cell_length_a [2.8505]
_cell_length_b [2.8505]
_cell_length_c [16.3664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Zr2AlCu4]
_chemical_formula_sum '[Zr2 Al1 Cu4]'
_cell_volume [115.1674]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.3906  1
  Zr  Zr1  1  0.6667  0.3333  0.0732  1
  Al  Al2  1  0.3333  0.6667  0.6880  1
  Cu  Cu3  1  0.3333  0.6667  0.5360  1
  Cu  Cu4  1  0.3333  0.6667  0.9286  1
  Cu  Cu5  1  0.6667  0.3333  0.2433  1
  Cu  Cu6  1  0.6667  0.3333  0.8083  1
]