data_[Al2Cu1Re1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2803]
_cell_length_b [3.2803]
_cell_length_c [5.3297]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Al2CuRe]
_chemical_formula_sum '[Al2 Cu1 Re1]'
_cell_volume [57.3500]
_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
[
  Al  Al0  1  0.0000  0.0000  0.9787  1
  Al  Al1  1  0.5000  0.5000  0.2681  1
  Cu  Cu2  1  0.0000  0.0000  0.4864  1
  Re  Re3  1  0.5000  0.5000  0.7668  1
]